 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-29690.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     29692.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                24-Feb-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Feb 24 13:40:25 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_SS_Trans_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll aft
 er complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.88007   1.6947   -0.83771 
 C                    -2.33357   1.74789   0.57487 
 C                    -3.76238   0.45068  -0.81535 
 H                    -2.0688    1.58697  -1.55161 
 H                    -3.43855   2.58883  -1.09006 
 C                    -3.0032   -0.51883   0.122 
 H                    -3.93761   0.03478  -1.80122 
 H                    -4.72705   0.67262  -0.37267 
 N                    -2.06059   0.31532   0.90275 
 H                    -3.07517   2.13727   1.26578 
 H                    -1.42415   2.32569   0.67465 
 H                    -2.20664   0.16245   1.88953 
 C                    -2.22069  -1.56589  -0.63172 
 H                    -3.6887   -1.04035   0.7833 
 O                    -1.00074  -1.59547  -0.61977 
 O                    -2.86046  -2.46682  -1.32193 
 H                    -3.81685  -2.39443  -1.26555 
 C                     2.61827  -1.71691   0.57007 
 C                     3.96853  -1.51082  -0.14665 
 C                     3.81897  -0.19081  -0.93836 
 H                     4.18497  -2.33397  -0.81806 
 H                     4.77643  -1.45246   0.57374 
 C                     2.51477   0.3839   -0.38471 
 H                     3.72808  -0.38755  -2.00302 
 H                     4.66018   0.47619  -0.78558 
 C                     1.70405   1.37648  -1.17665 
 N                     1.67732  -0.79246  -0.10165 
 H                     2.67174  -1.42875   1.61331 
 H                     2.23852  -2.72843   0.50709 
 H                     2.70915   0.86918   0.57179 
 H                     1.43308  -1.21325  -0.99204 
 O                     0.49506   1.36691  -1.12181 
 O                     2.32427   2.29328  -1.88556 
 H                     3.27966   2.20769  -1.8655 
 Cu                   -0.12164  -0.22984   0.60647 
 Cl                    0.62935   0.71985   2.53228 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=           1          16          16           1          63          35
 AtmWgt=   1.0078250  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Feb 24 13:40:25 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5155         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5253         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.086          calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.084          calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4948         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0858         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0821         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.5476         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0843         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0843         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4812         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.5089         calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0859         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0092         calculate D2E/DX2 analytically  !
 ! R15   R(9,35)                 2.0358         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2204         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.3028         calculate D2E/DX2 analytically  !
 ! R18   R(15,35)                2.0351         calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                0.9608         calculate D2E/DX2 analytically  !
 ! R20   R(18,19)                1.5425         calculate D2E/DX2 analytically  !
 ! R21   R(18,27)                1.4803         calculate D2E/DX2 analytically  !
 ! R22   R(18,28)                1.0836         calculate D2E/DX2 analytically  !
 ! R23   R(18,29)                1.0823         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.5465         calculate D2E/DX2 analytically  !
 ! R25   R(19,21)                1.0841         calculate D2E/DX2 analytically  !
 ! R26   R(19,22)                1.084          calculate D2E/DX2 analytically  !
 ! R27   R(20,23)                1.529          calculate D2E/DX2 analytically  !
 ! R28   R(20,24)                1.0865         calculate D2E/DX2 analytically  !
 ! R29   R(20,25)                1.0844         calculate D2E/DX2 analytically  !
 ! R30   R(23,26)                1.5065         calculate D2E/DX2 analytically  !
 ! R31   R(23,27)                1.4715         calculate D2E/DX2 analytically  !
 ! R32   R(23,30)                1.09           calculate D2E/DX2 analytically  !
 ! R33   R(26,32)                1.2103         calculate D2E/DX2 analytically  !
 ! R34   R(26,33)                1.3144         calculate D2E/DX2 analytically  !
 ! R35   R(27,31)                1.0146         calculate D2E/DX2 analytically  !
 ! R36   R(27,35)                2.0135         calculate D2E/DX2 analytically  !
 ! R37   R(33,34)                0.9594         calculate D2E/DX2 analytically  !
 ! R38   R(35,36)                2.2748         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              102.9172         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.2927         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.9514         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              111.1515         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              112.2172         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.2802         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              103.6903         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             111.0628         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             114.0632         calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             109.1994         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             109.7581         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            108.8965         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              103.6541         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              113.1413         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              110.7111         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              112.937          calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              108.504          calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              107.8143         calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              106.18           calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             112.7419         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             111.1036         calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             108.9085         calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             110.5606         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            107.3559         calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              107.932          calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             109.4649         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,35)             113.4946         calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             109.7551         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,35)             112.2472         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,35)            103.8618         calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            122.0297         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            119.3295         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           118.6405         calculate D2E/DX2 analytically  !
 ! A34   A(13,15,35)           114.9268         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,17)           113.9304         calculate D2E/DX2 analytically  !
 ! A36   A(19,18,27)           105.1976         calculate D2E/DX2 analytically  !
 ! A37   A(19,18,28)           111.6295         calculate D2E/DX2 analytically  !
 ! A38   A(19,18,29)           113.8898         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,28)           107.5876         calculate D2E/DX2 analytically  !
 ! A40   A(27,18,29)           109.5259         calculate D2E/DX2 analytically  !
 ! A41   A(28,18,29)           108.7757         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,20)           105.5008         calculate D2E/DX2 analytically  !
 ! A43   A(18,19,21)           111.167          calculate D2E/DX2 analytically  !
 ! A44   A(18,19,22)           110.5366         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,21)           110.5094         calculate D2E/DX2 analytically  !
 ! A46   A(20,19,22)           111.4905         calculate D2E/DX2 analytically  !
 ! A47   A(21,19,22)           107.6783         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,23)           102.5887         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,24)           110.8044         calculate D2E/DX2 analytically  !
 ! A50   A(19,20,25)           112.2015         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,24)           110.5813         calculate D2E/DX2 analytically  !
 ! A52   A(23,20,25)           112.3024         calculate D2E/DX2 analytically  !
 ! A53   A(24,20,25)           108.3214         calculate D2E/DX2 analytically  !
 ! A54   A(20,23,26)           121.086          calculate D2E/DX2 analytically  !
 ! A55   A(20,23,27)           104.7511         calculate D2E/DX2 analytically  !
 ! A56   A(20,23,30)           109.4494         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,27)           108.7578         calculate D2E/DX2 analytically  !
 ! A58   A(26,23,30)           105.3021         calculate D2E/DX2 analytically  !
 ! A59   A(27,23,30)           106.7744         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,32)           120.5664         calculate D2E/DX2 analytically  !
 ! A61   A(23,26,33)           119.2829         calculate D2E/DX2 analytically  !
 ! A62   A(32,26,33)           120.0865         calculate D2E/DX2 analytically  !
 ! A63   A(18,27,23)           102.99           calculate D2E/DX2 analytically  !
 ! A64   A(18,27,31)           106.9915         calculate D2E/DX2 analytically  !
 ! A65   A(18,27,35)           125.6508         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,31)           107.4408         calculate D2E/DX2 analytically  !
 ! A67   A(23,27,35)           110.6553         calculate D2E/DX2 analytically  !
 ! A68   A(31,27,35)           102.0893         calculate D2E/DX2 analytically  !
 ! A69   A(26,33,34)           113.3514         calculate D2E/DX2 analytically  !
 ! A70   A(9,35,15)             81.7184         calculate D2E/DX2 analytically  !
 ! A71   A(9,35,36)             94.5557         calculate D2E/DX2 analytically  !
 ! A72   A(15,35,27)            89.2281         calculate D2E/DX2 analytically  !
 ! A73   A(15,35,36)           158.89           calculate D2E/DX2 analytically  !
 ! A74   A(27,35,36)            96.8592         calculate D2E/DX2 analytically  !
 ! A75   L(9,35,27,15,-1)      170.9465         calculate D2E/DX2 analytically  !
 ! A76   L(9,35,27,15,-2)      171.6064         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)             39.3658         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           -77.7969         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           158.695          calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)            -79.2874         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           163.5499         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)            40.0418         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            160.076          calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)            42.9132         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)           -80.5948         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -35.3809         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -158.0624         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)             80.7876         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)             82.6702         calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -40.0113         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -161.1613         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -155.9089         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)             81.4096         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -39.7404         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)            -28.3646         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)          -147.7818         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,35)            96.7055         calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)            90.0932         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)          -29.3241         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,35)         -144.8368         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)          -150.6013         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)           89.9815         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,35)          -25.5312         calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             18.4103         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)          -100.7653         calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           138.672          calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            141.2269         calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)            22.0513         calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)           -98.5114         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)            -99.3053         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)           141.5191         calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)            20.9564         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)              6.0407         calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)           125.2739         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,35)          -119.7687         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)           127.7004         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)         -113.0664         calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,35)            1.8909         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)          -114.5727         calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)            4.6605         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,35)          119.6179         calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)          113.0785         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)          -66.7087         calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)           -4.4999         calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)          175.7128         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)        -124.2353         calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)          55.9774         calculate D2E/DX2 analytically  !
 ! D52   D(2,9,35,15)         -122.6407         calculate D2E/DX2 analytically  !
 ! D53   D(2,9,35,36)           78.2743         calculate D2E/DX2 analytically  !
 ! D54   D(6,9,35,15)            0.0794         calculate D2E/DX2 analytically  !
 ! D55   D(6,9,35,36)         -159.0055         calculate D2E/DX2 analytically  !
 ! D56   D(12,9,35,15)         118.5744         calculate D2E/DX2 analytically  !
 ! D57   D(12,9,35,36)         -40.5106         calculate D2E/DX2 analytically  !
 ! D58   D(6,13,15,35)           4.757          calculate D2E/DX2 analytically  !
 ! D59   D(16,13,15,35)       -175.4543         calculate D2E/DX2 analytically  !
 ! D60   D(6,13,16,17)          -1.7228         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,17)        178.4827         calculate D2E/DX2 analytically  !
 ! D62   D(13,15,35,9)          -2.6092         calculate D2E/DX2 analytically  !
 ! D63   D(13,15,35,27)       -174.2156         calculate D2E/DX2 analytically  !
 ! D64   D(13,15,35,36)         78.5227         calculate D2E/DX2 analytically  !
 ! D65   D(27,18,19,20)         15.3146         calculate D2E/DX2 analytically  !
 ! D66   D(27,18,19,21)       -104.5056         calculate D2E/DX2 analytically  !
 ! D67   D(27,18,19,22)        135.9698         calculate D2E/DX2 analytically  !
 ! D68   D(28,18,19,20)       -101.0797         calculate D2E/DX2 analytically  !
 ! D69   D(28,18,19,21)        139.1            calculate D2E/DX2 analytically  !
 ! D70   D(28,18,19,22)         19.5754         calculate D2E/DX2 analytically  !
 ! D71   D(29,18,19,20)        135.2564         calculate D2E/DX2 analytically  !
 ! D72   D(29,18,19,21)         15.4361         calculate D2E/DX2 analytically  !
 ! D73   D(29,18,19,22)       -104.0885         calculate D2E/DX2 analytically  !
 ! D74   D(19,18,27,23)        -36.7645         calculate D2E/DX2 analytically  !
 ! D75   D(19,18,27,31)         76.3221         calculate D2E/DX2 analytically  !
 ! D76   D(19,18,27,35)       -164.424          calculate D2E/DX2 analytically  !
 ! D77   D(28,18,27,23)         82.3659         calculate D2E/DX2 analytically  !
 ! D78   D(28,18,27,31)       -164.5475         calculate D2E/DX2 analytically  !
 ! D79   D(28,18,27,35)        -45.2936         calculate D2E/DX2 analytically  !
 ! D80   D(29,18,27,23)       -159.5569         calculate D2E/DX2 analytically  !
 ! D81   D(29,18,27,31)        -46.4703         calculate D2E/DX2 analytically  !
 ! D82   D(29,18,27,35)         72.7836         calculate D2E/DX2 analytically  !
 ! D83   D(18,19,20,23)         11.0725         calculate D2E/DX2 analytically  !
 ! D84   D(18,19,20,24)       -106.9729         calculate D2E/DX2 analytically  !
 ! D85   D(18,19,20,25)        131.8111         calculate D2E/DX2 analytically  !
 ! D86   D(21,19,20,23)        131.3256         calculate D2E/DX2 analytically  !
 ! D87   D(21,19,20,24)         13.2803         calculate D2E/DX2 analytically  !
 ! D88   D(21,19,20,25)       -107.9357         calculate D2E/DX2 analytically  !
 ! D89   D(22,19,20,23)       -108.9567         calculate D2E/DX2 analytically  !
 ! D90   D(22,19,20,24)        132.998          calculate D2E/DX2 analytically  !
 ! D91   D(22,19,20,25)         11.7819         calculate D2E/DX2 analytically  !
 ! D92   D(19,20,23,26)       -157.2874         calculate D2E/DX2 analytically  !
 ! D93   D(19,20,23,27)        -34.1237         calculate D2E/DX2 analytically  !
 ! D94   D(19,20,23,30)         80.0484         calculate D2E/DX2 analytically  !
 ! D95   D(24,20,23,26)        -39.0844         calculate D2E/DX2 analytically  !
 ! D96   D(24,20,23,27)         84.0793         calculate D2E/DX2 analytically  !
 ! D97   D(24,20,23,30)       -161.7486         calculate D2E/DX2 analytically  !
 ! D98   D(25,20,23,26)         82.0435         calculate D2E/DX2 analytically  !
 ! D99   D(25,20,23,27)       -154.7927         calculate D2E/DX2 analytically  !
 ! D100  D(25,20,23,30)        -40.6206         calculate D2E/DX2 analytically  !
 ! D101  D(20,23,26,32)        144.854          calculate D2E/DX2 analytically  !
 ! D102  D(20,23,26,33)        -38.0559         calculate D2E/DX2 analytically  !
 ! D103  D(27,23,26,32)         23.6058         calculate D2E/DX2 analytically  !
 ! D104  D(27,23,26,33)       -159.3041         calculate D2E/DX2 analytically  !
 ! D105  D(30,23,26,32)        -90.5308         calculate D2E/DX2 analytically  !
 ! D106  D(30,23,26,33)         86.5593         calculate D2E/DX2 analytically  !
 ! D107  D(20,23,27,18)         44.6922         calculate D2E/DX2 analytically  !
 ! D108  D(20,23,27,31)        -68.0652         calculate D2E/DX2 analytically  !
 ! D109  D(20,23,27,35)       -178.7387         calculate D2E/DX2 analytically  !
 ! D110  D(26,23,27,18)        175.4823         calculate D2E/DX2 analytically  !
 ! D111  D(26,23,27,31)         62.7249         calculate D2E/DX2 analytically  !
 ! D112  D(26,23,27,35)        -47.9486         calculate D2E/DX2 analytically  !
 ! D113  D(30,23,27,18)        -71.3474         calculate D2E/DX2 analytically  !
 ! D114  D(30,23,27,31)        175.8952         calculate D2E/DX2 analytically  !
 ! D115  D(30,23,27,35)         65.2218         calculate D2E/DX2 analytically  !
 ! D116  D(23,26,33,34)          3.2159         calculate D2E/DX2 analytically  !
 ! D117  D(32,26,33,34)       -179.6797         calculate D2E/DX2 analytically  !
 ! D118  D(18,27,35,15)        -99.6925         calculate D2E/DX2 analytically  !
 ! D119  D(18,27,35,36)         60.0391         calculate D2E/DX2 analytically  !
 ! D120  D(23,27,35,15)        135.8341         calculate D2E/DX2 analytically  !
 ! D121  D(23,27,35,36)        -64.4343         calculate D2E/DX2 analytically  !
 ! D122  D(31,27,35,15)         21.7348         calculate D2E/DX2 analytically  !
 ! D123  D(31,27,35,36)       -178.5336         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 13:40:26 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.880065    1.694704   -0.837708
      2          6           0       -2.333573    1.747886    0.574868
      3          6           0       -3.762379    0.450679   -0.815351
      4          1           0       -2.068800    1.586968   -1.551609
      5          1           0       -3.438552    2.588829   -1.090062
      6          6           0       -3.003205   -0.518829    0.122000
      7          1           0       -3.937614    0.034783   -1.801223
      8          1           0       -4.727047    0.672620   -0.372667
      9          7           0       -2.060587    0.315315    0.902745
     10          1           0       -3.075165    2.137267    1.265776
     11          1           0       -1.424146    2.325690    0.674645
     12          1           0       -2.206644    0.162446    1.889525
     13          6           0       -2.220692   -1.565888   -0.631716
     14          1           0       -3.688701   -1.040347    0.783300
     15          8           0       -1.000740   -1.595472   -0.619773
     16          8           0       -2.860462   -2.466822   -1.321930
     17          1           0       -3.816850   -2.394432   -1.265553
     18          6           0        2.618273   -1.716910    0.570068
     19          6           0        3.968534   -1.510818   -0.146652
     20          6           0        3.818968   -0.190807   -0.938360
     21          1           0        4.184970   -2.333971   -0.818063
     22          1           0        4.776430   -1.452460    0.573738
     23          6           0        2.514770    0.383896   -0.384712
     24          1           0        3.728077   -0.387553   -2.003019
     25          1           0        4.660176    0.476186   -0.785575
     26          6           0        1.704051    1.376483   -1.176648
     27          7           0        1.677320   -0.792463   -0.101651
     28          1           0        2.671743   -1.428750    1.613312
     29          1           0        2.238521   -2.728433    0.507093
     30          1           0        2.709154    0.869184    0.571787
     31          1           0        1.433083   -1.213248   -0.992044
     32          8           0        0.495064    1.366912   -1.121812
     33          8           0        2.324274    2.293276   -1.885563
     34          1           0        3.279657    2.207687   -1.865499
     35         29           0       -0.121639   -0.229840    0.606472
     36         17           0        0.629348    0.719847    2.532276
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515537   0.000000
     3  C    1.525312   2.378433   0.000000
     4  H    1.086008   2.148931   2.168280   0.000000
     5  H    1.083997   2.167984   2.179912   1.758685   0.000000
     6  C    2.415767   2.406552   1.547552   2.847536   3.363950
     7  H    2.191371   3.339682   1.084260   2.442141   2.697770
     8  H    2.161541   2.789756   1.084348   3.048313   2.418002
     9  N    2.367158   1.494752   2.422039   2.764240   3.322489
    10  H    2.158372   1.085785   2.765489   3.041917   2.426094
    11  H    2.192044   1.082068   3.347101   2.432590   2.690960
    12  H    3.199861   2.063505   3.133647   3.726884   4.035204
    13  C    3.332966   3.528411   2.545007   3.287822   4.353727
    14  H    3.280558   3.107098   2.187298   3.870228   4.091818
    15  O    3.795341   3.792315   3.442620   3.483819   4.865437
    16  O    4.189648   4.651797   3.095463   4.136749   5.093875
    17  H    4.216829   4.769283   2.881025   4.357643   5.000680
    18  C    6.622134   6.043642   6.879720   6.114391   7.614496
    19  C    7.593170   7.131360   8.003852   6.929616   8.518336
    20  C    6.960052   6.625870   7.609432   6.180807   7.773094
    21  H    8.132978   7.816215   8.421083   7.417647   9.078878
    22  H    8.397543   7.797074   8.857921   7.785396   9.305169
    23  C    5.570248   5.127152   6.292258   4.880384   6.387589
    24  H    7.025759   6.924536   7.630211   6.140545   7.813636
    25  H    7.638242   7.237441   8.422646   6.862927   8.375283
    26  C    4.607631   4.416804   5.556033   3.797276   5.284283
    27  N    5.243809   4.795656   5.625397   4.668778   6.211460
    28  H    6.825396   6.018519   7.129417   6.448568   7.796466
    29  H    6.897286   6.398912   6.918556   6.435367   7.940613
    30  H    5.823017   5.118713   6.631745   5.277582   6.596454
    31  H    5.204157   5.040955   5.458269   4.518574   6.180471
    32  O    3.402890   3.320399   4.365687   2.608936   4.119153
    33  O    5.342418   5.295914   6.448865   4.462006   5.824975
    34  H    6.265914   6.138009   7.333496   5.393497   6.773544
    35  Cu   3.660388   2.967331   3.967326   3.427760   4.671727
    36  Cl   4.962169   3.696919   5.528682   4.970917   5.758666
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208708   0.000000
     8  H    2.153109   1.752373   0.000000
     9  N    1.481178   3.303539   2.977306   0.000000
    10  H    2.892792   3.817164   2.749255   2.116759   0.000000
    11  H    3.300020   4.206626   3.839096   2.121013   1.763747
    12  H    2.054943   4.078502   3.424941   1.009176   2.245731
    13  C    1.508889   2.622540   3.370436   2.432926   4.247818
    14  H    1.085911   2.810271   2.312721   2.121990   3.272070
    15  O    2.391496   3.560728   4.369287   2.663164   4.668177
    16  O    2.428989   2.765503   3.773769   3.650927   5.285826
    17  H    2.470872   2.490504   3.321523   3.889564   5.243474
    18  C    5.765169   7.188262   7.781538   5.111980   6.910422
    19  C    7.047082   8.223969   8.968367   6.386415   8.057119
    20  C    6.911874   7.807688   8.608129   6.181828   7.603106
    21  H    7.473173   8.517862   9.416051   6.999063   8.777466
    22  H    7.848468   9.153518   9.784055   7.069517   8.660982
    23  C    5.614242   6.615258   7.247580   4.753540   6.086526
    24  H    7.059964   7.679968   8.675894   6.515069   7.958884
    25  H    7.780820   8.668816   9.398353   6.931447   8.173294
    26  C    5.238030   5.832550   6.519266   4.429724   5.420806
    27  N    4.693848   5.924556   6.575396   4.025908   5.747981
    28  H    5.937761   7.581858   7.943674   5.093291   6.772312
    29  H    5.701433   7.149009   7.801300   5.282355   7.244715
    30  H    5.895756   7.106823   7.498514   4.813183   5.962214
    31  H    4.626442   5.572857   6.472042   4.258223   6.053759
    32  O    4.164249   4.678119   5.321062   3.425790   4.363549
    33  O    6.349825   6.657263   7.391651   5.560036   6.253736
    34  H    7.131507   7.537549   8.288081   6.305748   7.084745
    35  Cu   2.936265   4.519810   4.794052   2.035802   3.842030
    36  Cl   4.532018   6.332904   6.093594   3.170925   4.163714
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601511   0.000000
    13  C    4.181560   3.056794   0.000000
    14  H    4.058352   2.206114   2.105591   0.000000
    15  O    4.150940   3.292576   1.220369   3.082517   0.000000
    16  O    5.386788   4.201663   1.302837   2.674473   2.170447
    17  H    5.636395   4.368627   1.906818   2.459221   2.997640
    18  C    5.717928   5.343479   4.988254   6.346741   3.811525
    19  C    6.668907   6.714064   6.208449   7.727833   4.992464
    20  C    6.035295   6.665562   6.201804   7.749253   5.030325
    21  H    7.443306   7.376711   6.454238   8.138337   5.241783
    22  H    7.261663   7.287149   7.101106   8.477747   5.900899
    23  C    4.517506   5.245278   5.127111   6.471149   4.041282
    24  H    6.409132   7.118659   6.217459   7.949736   5.072884
    25  H    6.524713   7.376165   7.179142   8.629310   6.030359
    26  C    3.756847   5.115549   4.935393   6.226093   4.056910
    27  N    4.465938   4.467864   4.009196   5.444150   2.843463
    28  H    5.635000   5.138760   5.384689   6.426121   4.301348
    29  H    6.243986   5.479762   4.746891   6.169107   3.611958
    30  H    4.383624   5.138189   5.628621   6.680089   4.610603
    31  H    4.844140   4.841858   3.688396   5.423506   2.491621
    32  O    2.798192   4.221151   4.027014   5.189242   3.356366
    33  O    4.539424   6.270641   6.092782   7.375076   5.270702
    34  H    5.347151   6.955768   6.783504   8.131659   5.859834
    35  Cu   2.869130   2.479387   2.779237   3.662256   2.035054
    36  Cl   3.200994   2.960857   4.833028   4.980236   4.237134
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960779   0.000000
    18  C    5.844533   6.726020   0.000000
    19  C    6.995027   7.914854   1.542519   0.000000
    20  C    7.066976   7.954165   2.458864   1.546480   0.000000
    21  H    7.064676   8.014551   2.182249   1.084075   2.177517
    22  H    7.933764   8.838256   2.174302   1.084003   2.189736
    23  C    6.156142   6.970251   2.309914   2.400009   1.528968
    24  H    6.942340   7.842024   3.101553   2.183035   1.086494
    25  H    8.093761   8.962745   3.288891   2.198812   1.084368
    26  C    5.968826   6.686408   3.668228   3.811205   2.643114
    27  N    4.988389   5.840109   1.480271   2.401608   2.376705
    28  H    6.348112   7.163955   1.083630   2.187664   3.059356
    29  H    5.423412   6.318334   1.082292   2.214252   3.320646
    30  H    6.762819   7.524343   2.587691   2.786862   2.153094
    31  H    4.484953   5.388116   2.024486   2.689191   2.596289
    32  O    5.098737   5.723720   4.108580   4.614896   3.675389
    33  O    7.060999   7.750640   4.711491   4.494278   3.049913
    34  H    7.736121   8.479378   4.666034   4.154066   2.627397
    35  Cu   4.027899   4.673812   3.117663   4.351737   4.232778
    36  Cl   6.098240   6.625022   3.707272   4.827285   4.800862
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750428   0.000000
    23  C    3.219342   3.066910   0.000000
    24  H    2.324094   2.978716   2.164755   0.000000
    25  H    2.850238   2.362398   2.184485   1.759836   0.000000
    26  C    4.477836   4.528386   1.506538   2.809162   3.114827
    27  N    3.029489   3.239788   1.471484   2.825731   3.312801
    28  H    3.003476   2.347548   2.702300   3.908680   3.652028
    29  H    2.387531   2.841396   3.249342   3.741545   4.219596
    30  H    3.790767   3.108644   1.090037   3.040924   2.409018
    31  H    2.976436   3.699576   2.022317   2.640235   3.648417
    32  O    5.234903   5.399430   2.364075   3.782466   4.272541
    33  O    5.100310   5.108010   2.436098   3.028416   3.157250
    34  H    4.747986   4.646169   2.470627   2.637283   2.463770
    35  Cu   5.000355   5.048460   2.882667   4.653454   5.030112
    36  Cl   5.761339   5.074749   3.489484   5.603334   5.226383
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420880   0.000000
    28  H    4.073038   2.082027   0.000000
    29  H    4.468890   2.105587   1.760846   0.000000
    30  H    2.079569   2.068640   2.523227   3.628847   0.000000
    31  H    2.610404   1.014648   2.892853   2.278580   2.900077
    32  O    1.210268   2.664837   4.475998   4.739707   2.831644
    33  O    1.314438   3.622524   5.120189   5.563247   2.866137
    34  H    1.909961   3.831389   5.069059   5.574804   2.838561
    35  Cu   3.015449   2.013513   3.202202   3.438488   3.036848
    36  Cl   3.916922   3.212927   3.103601   4.310619   2.862064
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.748444   0.000000
    33  O    3.726702   2.188030   0.000000
    34  H    3.984414   3.002321   0.959419   0.000000
    35  Cu   2.437110   2.432469   4.307998   4.860143   0.000000
    36  Cl   4.099229   3.713366   4.986557   5.345861   2.274776
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.880065   -1.694704   -0.837708
      2          6           0        2.333573   -1.747886    0.574868
      3          6           0        3.762379   -0.450679   -0.815351
      4          1           0        2.068800   -1.586968   -1.551609
      5          1           0        3.438552   -2.588829   -1.090062
      6          6           0        3.003205    0.518829    0.122000
      7          1           0        3.937614   -0.034783   -1.801223
      8          1           0        4.727047   -0.672620   -0.372667
      9          7           0        2.060587   -0.315315    0.902745
     10          1           0        3.075165   -2.137267    1.265776
     11          1           0        1.424146   -2.325690    0.674645
     12          1           0        2.206644   -0.162446    1.889525
     13          6           0        2.220692    1.565888   -0.631716
     14          1           0        3.688701    1.040347    0.783300
     15          8           0        1.000740    1.595472   -0.619773
     16          8           0        2.860462    2.466822   -1.321930
     17          1           0        3.816850    2.394432   -1.265553
     18          6           0       -2.618273    1.716910    0.570068
     19          6           0       -3.968534    1.510818   -0.146652
     20          6           0       -3.818968    0.190807   -0.938360
     21          1           0       -4.184970    2.333971   -0.818063
     22          1           0       -4.776430    1.452460    0.573738
     23          6           0       -2.514770   -0.383896   -0.384712
     24          1           0       -3.728077    0.387553   -2.003019
     25          1           0       -4.660176   -0.476186   -0.785575
     26          6           0       -1.704051   -1.376483   -1.176648
     27          7           0       -1.677320    0.792463   -0.101651
     28          1           0       -2.671743    1.428750    1.613312
     29          1           0       -2.238521    2.728433    0.507093
     30          1           0       -2.709154   -0.869184    0.571787
     31          1           0       -1.433083    1.213248   -0.992044
     32          8           0       -0.495064   -1.366912   -1.121812
     33          8           0       -2.324274   -2.293276   -1.885563
     34          1           0       -3.279657   -2.207687   -1.865499
     35         29           0        0.121639    0.229840    0.606472
     36         17           0       -0.629348   -0.719847    2.532276
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5132838      0.2435023      0.2353159
 Leave Link  202 at Thu Feb 24 13:40:26 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5242853667 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2498
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       7.29%
 GePol: Cavity surface area                          =    331.882 Ang**2
 GePol: Cavity volume                                =    367.826 Ang**3
 Leave Link  301 at Thu Feb 24 13:40:27 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.93D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 13:40:32 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 13:40:33 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84872433553    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Feb 24 13:40:48 2022, MaxMem=  1073741824 cpu:        44.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18720012.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2484.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.87D-15 for   1900    886.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2494.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.05D-12 for   2164   2127.
 E= -2899.60244093270    
 DIIS: error= 7.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.60244093270     IErMin= 1 ErrMin= 7.39D-02
 ErrMax= 7.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D+01 BMatP= 2.10D+01
 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.499 Goal=   None    Shift=    0.000
 Gap=     1.808 Goal=   None    Shift=    0.000
 GapD=   -0.499 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.04D-01 MaxDP=5.65D+01              OVMax= 9.14D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.46D-02    CP:  1.43D+00
 E= -2900.38053056589     Delta-E=       -0.778089633189 Rises=F Damp=T
 DIIS: error= 4.60D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.38053056589     IErMin= 2 ErrMin= 4.60D-02
 ErrMax= 4.60D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D+00 BMatP= 2.10D+01
 IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01
 Coeff-Com: -0.177D+01 0.277D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.957D+00 0.196D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.017 Goal=   None    Shift=    0.000
 RMSDP=8.14D-02 MaxDP=1.12D+01 DE=-7.78D-01 OVMax= 7.11D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.45D-02    CP:  6.75D-01  9.47D-01
 E= -2900.63401594374     Delta-E=       -0.253485377847 Rises=F Damp=F
 DIIS: error= 7.39D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.63401594374     IErMin= 2 ErrMin= 4.60D-02
 ErrMax= 7.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 8.97D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.397D+00 0.174D-01 0.585D+00
 Coeff:      0.397D+00 0.174D-01 0.585D+00
 Gap=     0.276 Goal=   None    Shift=    0.000
 Gap=     0.102 Goal=   None    Shift=    0.000
 RMSDP=3.53D-02 MaxDP=3.76D+00 DE=-2.53D-01 OVMax= 4.36D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.08D-02    CP:  4.75D-01  3.06D-02  4.31D-01
 E= -2902.25843115934     Delta-E=       -1.624415215606 Rises=F Damp=F
 DIIS: error= 1.45D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.25843115934     IErMin= 4 ErrMin= 1.45D-02
 ErrMax= 1.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-01 BMatP= 8.97D+00
 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
 Coeff-Com: -0.361D+00 0.543D+00 0.962D-01 0.723D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.309D+00 0.464D+00 0.823D-01 0.763D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.06D-02 MaxDP=1.49D+00 DE=-1.62D+00 OVMax= 5.40D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.62D-03    CP:  3.83D-01  5.36D-02  5.36D-01  8.45D-01
 E= -2902.29647000325     Delta-E=       -0.038038843907 Rises=F Damp=F
 DIIS: error= 6.51D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.29647000325     IErMin= 5 ErrMin= 6.51D-03
 ErrMax= 6.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 5.20D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.51D-02
 Coeff-Com: -0.106D+00 0.144D+00 0.114D-01 0.410D+00 0.542D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.208D+00 0.792D+00
 Coeff:     -0.995D-01 0.134D+00 0.107D-01 0.396D+00 0.558D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.69D-03 MaxDP=5.60D-01 DE=-3.80D-02 OVMax= 5.27D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.64D-03    CP:  4.12D-01  3.54D-02  5.02D-01  9.31D-01  8.33D-01
 E= -2902.32032536185     Delta-E=       -0.023855358603 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32032536185     IErMin= 6 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-03 BMatP= 1.67D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com: -0.201D-01 0.249D-01 0.226D-02 0.199D-01 0.142D+00 0.831D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.198D-01 0.246D-01 0.223D-02 0.196D-01 0.141D+00 0.833D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.55D-03 MaxDP=2.50D-01 DE=-2.39D-02 OVMax= 2.31D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.45D-04    CP:  3.99D-01  3.65D-02  5.17D-01  9.25D-01  8.48D-01
                    CP:  1.29D+00
 E= -2902.32310282314     Delta-E=       -0.002777461285 Rises=F Damp=F
 DIIS: error= 5.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32310282314     IErMin= 7 ErrMin= 5.35D-04
 ErrMax= 5.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 9.62D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03
 Coeff-Com:  0.458D-02-0.752D-02 0.293D-02-0.820D-01-0.801D-01 0.320D+00
 Coeff-Com:  0.842D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.456D-02-0.748D-02 0.292D-02-0.816D-01-0.797D-01 0.318D+00
 Coeff:      0.843D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.08D-04 MaxDP=9.95D-02 DE=-2.78D-03 OVMax= 1.78D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.57D-04    CP:  3.96D-01  4.04D-02  5.27D-01  9.27D-01  8.58D-01
                    CP:  1.45D+00  1.27D+00
 E= -2902.32411177462     Delta-E=       -0.001008951484 Rises=F Damp=F
 DIIS: error= 2.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32411177462     IErMin= 8 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.40D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
 Coeff-Com: -0.204D-02 0.258D-02 0.272D-02-0.220D-01-0.407D-01-0.698D-01
 Coeff-Com:  0.269D+00 0.861D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.203D-02 0.257D-02 0.271D-02-0.220D-01-0.406D-01-0.696D-01
 Coeff:      0.268D+00 0.861D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=5.24D-02 DE=-1.01D-03 OVMax= 8.55D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.09D-05    CP:  3.93D-01  4.09D-02  5.31D-01  9.23D-01  8.57D-01
                    CP:  1.48D+00  1.41D+00  1.15D+00
 E= -2902.32431377803     Delta-E=       -0.000202003411 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32431377803     IErMin= 9 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 5.10D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.314D-02 0.426D-02 0.170D-02 0.521D-02-0.217D-02-0.957D-01
 Coeff-Com: -0.376D-01 0.376D+00 0.752D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.314D-02 0.425D-02 0.169D-02 0.521D-02-0.217D-02-0.956D-01
 Coeff:     -0.376D-01 0.375D+00 0.752D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.75D-02 DE=-2.02D-04 OVMax= 4.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  3.91D-01  4.09D-02  5.33D-01  9.21D-01  8.54D-01
                    CP:  1.47D+00  1.47D+00  1.17D+00  1.45D+00
 E= -2902.32436406124     Delta-E=       -0.000050283202 Rises=F Damp=F
 DIIS: error= 6.25D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32436406124     IErMin=10 ErrMin= 6.25D-05
 ErrMax= 6.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 1.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.961D-03 0.117D-02 0.243D-03 0.322D-02 0.611D-02-0.144D-02
 Coeff-Com: -0.555D-01-0.114D+00 0.105D+00 0.106D+01
 Coeff:     -0.961D-03 0.117D-02 0.243D-03 0.322D-02 0.611D-02-0.144D-02
 Coeff:     -0.555D-01-0.114D+00 0.105D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.80D-02 DE=-5.03D-05 OVMax= 2.83D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.50D-05    CP:  3.90D-01  4.12D-02  5.35D-01  9.19D-01  8.49D-01
                    CP:  1.45D+00  1.49D+00  1.20D+00  1.90D+00  1.47D+00
 E= -2902.32437865551     Delta-E=       -0.000014594279 Rises=F Damp=F
 DIIS: error= 4.00D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32437865551     IErMin=11 ErrMin= 4.00D-05
 ErrMax= 4.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 2.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.467D-03-0.703D-03-0.116D-03 0.694D-04 0.156D-02 0.137D-01
 Coeff-Com: -0.564D-02-0.719D-01-0.922D-01 0.222D+00 0.933D+00
 Coeff:      0.467D-03-0.703D-03-0.116D-03 0.694D-04 0.156D-02 0.137D-01
 Coeff:     -0.564D-02-0.719D-01-0.922D-01 0.222D+00 0.933D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.08D-05 MaxDP=6.41D-03 DE=-1.46D-05 OVMax= 1.25D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  3.90D-01  4.11D-02  5.35D-01  9.18D-01  8.48D-01
                    CP:  1.44D+00  1.48D+00  1.18D+00  2.08D+00  1.78D+00
                    CP:  1.33D+00
 E= -2902.32438402931     Delta-E=       -0.000005373793 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32438402931     IErMin=12 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 3.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-04-0.682D-05-0.119D-03-0.101D-02-0.174D-02 0.132D-02
 Coeff-Com:  0.179D-01 0.353D-01-0.422D-01-0.334D+00 0.583D-01 0.127D+01
 Coeff:      0.565D-04-0.682D-05-0.119D-03-0.101D-02-0.174D-02 0.132D-02
 Coeff:      0.179D-01 0.353D-01-0.422D-01-0.334D+00 0.583D-01 0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.98D-05 MaxDP=5.63D-03 DE=-5.37D-06 OVMax= 1.56D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.98D-06    CP:  3.90D-01  4.12D-02  5.35D-01  9.18D-01  8.48D-01
                    CP:  1.43D+00  1.47D+00  1.16D+00  2.23D+00  2.04D+00
                    CP:  1.81D+00  2.08D+00
 E= -2902.32438945553     Delta-E=       -0.000005426225 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32438945553     IErMin=13 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03 0.249D-03-0.305D-04-0.225D-03-0.166D-02-0.815D-02
 Coeff-Com:  0.978D-02 0.575D-01 0.497D-01-0.264D+00-0.617D+00 0.463D+00
 Coeff-Com:  0.131D+01
 Coeff:     -0.124D-03 0.249D-03-0.305D-04-0.225D-03-0.166D-02-0.815D-02
 Coeff:      0.978D-02 0.575D-01 0.497D-01-0.264D+00-0.617D+00 0.463D+00
 Coeff:      0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.99D-05 MaxDP=4.24D-03 DE=-5.43D-06 OVMax= 2.03D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.37D-06    CP:  3.90D-01  4.12D-02  5.35D-01  9.18D-01  8.47D-01
                    CP:  1.41D+00  1.46D+00  1.15D+00  2.37D+00  2.27D+00
                    CP:  2.35D+00  3.00D+00  2.52D+00
 E= -2902.32439473646     Delta-E=       -0.000005280927 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32439473646     IErMin=14 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-07 BMatP= 1.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-06-0.684D-05 0.515D-04 0.748D-03 0.408D-03-0.521D-02
 Coeff-Com: -0.112D-01-0.471D-02 0.668D-01 0.163D+00-0.405D+00-0.905D+00
 Coeff-Com:  0.745D+00 0.135D+01
 Coeff:     -0.277D-06-0.684D-05 0.515D-04 0.748D-03 0.408D-03-0.521D-02
 Coeff:     -0.112D-01-0.471D-02 0.668D-01 0.163D+00-0.405D+00-0.905D+00
 Coeff:      0.745D+00 0.135D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.72D-05 MaxDP=4.72D-03 DE=-5.28D-06 OVMax= 2.60D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  3.90D-01  4.13D-02  5.35D-01  9.18D-01  8.48D-01
                    CP:  1.40D+00  1.46D+00  1.15D+00  2.51D+00  2.48D+00
                    CP:  2.90D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2902.32439866369     Delta-E=       -0.000003927231 Rises=F Damp=F
 DIIS: error= 8.54D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32439866369     IErMin=15 ErrMin= 8.54D-06
 ErrMax= 8.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 8.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-04 0.532D-04 0.544D-04 0.333D-03 0.865D-03 0.191D-02
 Coeff-Com: -0.851D-02-0.285D-01-0.513D-03 0.177D+00 0.135D+00-0.551D+00
 Coeff-Com: -0.317D+00 0.495D+00 0.109D+01
 Coeff:     -0.682D-04 0.532D-04 0.544D-04 0.333D-03 0.865D-03 0.191D-02
 Coeff:     -0.851D-02-0.285D-01-0.513D-03 0.177D+00 0.135D+00-0.551D+00
 Coeff:     -0.317D+00 0.495D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=2.65D-03 DE=-3.93D-06 OVMax= 1.49D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  3.90D-01  4.14D-02  5.35D-01  9.18D-01  8.49D-01
                    CP:  1.40D+00  1.46D+00  1.15D+00  2.58D+00  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2902.32439950582     Delta-E=       -0.000000842127 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32439950582     IErMin=16 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 2.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-04 0.660D-04 0.613D-05-0.124D-03 0.794D-04 0.108D-02
 Coeff-Com:  0.754D-03-0.327D-02-0.123D-01-0.159D-02 0.947D-01 0.607D-01
 Coeff-Com: -0.164D+00-0.163D+00 0.148D+00 0.104D+01
 Coeff:     -0.563D-04 0.660D-04 0.613D-05-0.124D-03 0.794D-04 0.108D-02
 Coeff:      0.754D-03-0.327D-02-0.123D-01-0.159D-02 0.947D-01 0.607D-01
 Coeff:     -0.164D+00-0.163D+00 0.148D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.18D-06 MaxDP=8.10D-04 DE=-8.42D-07 OVMax= 3.49D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  3.90D-01  4.14D-02  5.35D-01  9.18D-01  8.49D-01
                    CP:  1.40D+00  1.46D+00  1.15D+00  2.60D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.28D+00
 E= -2902.32439956179     Delta-E=       -0.000000055978 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32439956179     IErMin=17 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04-0.180D-04-0.106D-04-0.408D-04-0.910D-04-0.104D-03
 Coeff-Com:  0.147D-02 0.403D-02-0.212D-02-0.265D-01 0.387D-02 0.101D+00
 Coeff-Com:  0.663D-02-0.122D+00-0.150D+00 0.260D+00 0.923D+00
 Coeff:      0.158D-04-0.180D-04-0.106D-04-0.408D-04-0.910D-04-0.104D-03
 Coeff:      0.147D-02 0.403D-02-0.212D-02-0.265D-01 0.387D-02 0.101D+00
 Coeff:      0.663D-02-0.122D+00-0.150D+00 0.260D+00 0.923D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.11D-04 DE=-5.60D-08 OVMax= 8.88D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.30D-07    CP:  3.90D-01  4.14D-02  5.35D-01  9.18D-01  8.49D-01
                    CP:  1.40D+00  1.46D+00  1.16D+00  2.60D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.36D+00  1.27D+00
 E= -2902.32439956944     Delta-E=       -0.000000007641 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32439956944     IErMin=18 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.125D-04-0.721D-05 0.144D-04-0.409D-04-0.181D-03
 Coeff-Com:  0.285D-03 0.166D-02 0.147D-02-0.745D-02-0.162D-01 0.205D-01
 Coeff-Com:  0.294D-01-0.566D-02-0.683D-01-0.125D+00 0.256D+00 0.914D+00
 Coeff:      0.127D-04-0.125D-04-0.721D-05 0.144D-04-0.409D-04-0.181D-03
 Coeff:      0.285D-03 0.166D-02 0.147D-02-0.745D-02-0.162D-01 0.205D-01
 Coeff:      0.294D-01-0.566D-02-0.683D-01-0.125D+00 0.256D+00 0.914D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.34D-07 MaxDP=6.56D-05 DE=-7.64D-09 OVMax= 3.23D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  3.90D-01  4.14D-02  5.35D-01  9.18D-01  8.49D-01
                    CP:  1.40D+00  1.46D+00  1.16D+00  2.60D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.38D+00  1.38D+00  1.23D+00
 E= -2902.32439957156     Delta-E=       -0.000000002127 Rises=F Damp=F
 DIIS: error= 4.53D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.32439957156     IErMin=19 ErrMin= 4.53D-07
 ErrMax= 4.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 2.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-05-0.489D-05 0.200D-05 0.101D-04 0.745D-05 0.124D-04
 Coeff-Com: -0.348D-03-0.799D-03 0.687D-03 0.519D-02-0.483D-02-0.225D-01
 Coeff-Com:  0.408D-02 0.323D-01 0.317D-01-0.987D-01-0.246D+00 0.184D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.341D-05-0.489D-05 0.200D-05 0.101D-04 0.745D-05 0.124D-04
 Coeff:     -0.348D-03-0.799D-03 0.687D-03 0.519D-02-0.483D-02-0.225D-01
 Coeff:      0.408D-02 0.323D-01 0.317D-01-0.987D-01-0.246D+00 0.184D+00
 Coeff:      0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=5.54D-05 DE=-2.13D-09 OVMax= 2.65D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  3.90D-01  4.14D-02  5.35D-01  9.18D-01  8.49D-01
                    CP:  1.40D+00  1.46D+00  1.16D+00  2.60D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.39D+00  1.45D+00  1.28D+00  1.35D+00
 E= -2902.32439957311     Delta-E=       -0.000000001547 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957311     IErMin=20 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 7.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-05 0.817D-05 0.251D-05-0.851D-05 0.480D-05 0.434D-04
 Coeff-Com: -0.654D-04-0.389D-03-0.346D-03 0.153D-02 0.248D-02-0.592D-02
 Coeff-Com: -0.388D-02 0.381D-02 0.166D-01 0.148D-01-0.927D-01-0.212D+00
 Coeff-Com:  0.170D+00 0.111D+01
 Coeff:     -0.673D-05 0.817D-05 0.251D-05-0.851D-05 0.480D-05 0.434D-04
 Coeff:     -0.654D-04-0.389D-03-0.346D-03 0.153D-02 0.248D-02-0.592D-02
 Coeff:     -0.388D-02 0.381D-02 0.166D-01 0.148D-01-0.927D-01-0.212D+00
 Coeff:      0.170D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.61D-07 MaxDP=5.26D-05 DE=-1.55D-09 OVMax= 2.56D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32439957369     Delta-E=       -0.000000000581 Rises=F Damp=F
 DIIS: error= 2.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957369     IErMin=20 ErrMin= 2.99D-07
 ErrMax= 2.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 4.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-06-0.789D-06-0.104D-06 0.827D-06-0.282D-04 0.147D-03
 Coeff-Com:  0.411D-03-0.140D-03-0.199D-02 0.283D-02 0.922D-02-0.188D-02
 Coeff-Com: -0.160D-01-0.167D-01 0.539D-01 0.152D+00-0.119D+00-0.701D+00
 Coeff-Com: -0.706D-01 0.171D+01
 Coeff:     -0.230D-06-0.789D-06-0.104D-06 0.827D-06-0.282D-04 0.147D-03
 Coeff:      0.411D-03-0.140D-03-0.199D-02 0.283D-02 0.922D-02-0.188D-02
 Coeff:     -0.160D-01-0.167D-01 0.539D-01 0.152D+00-0.119D+00-0.701D+00
 Coeff:     -0.706D-01 0.171D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=4.60D-05 DE=-5.81D-10 OVMax= 3.95D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  1.00D+00
 E= -2902.32439957445     Delta-E=       -0.000000000761 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957445     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 2.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.525D-05 0.316D-05-0.178D-04 0.287D-04 0.128D-03
 Coeff-Com:  0.622D-04-0.406D-03 0.827D-03 0.305D-02-0.144D-02-0.472D-02
 Coeff-Com: -0.533D-02 0.137D-01 0.589D-01 0.289D-01-0.225D+00-0.413D+00
 Coeff-Com:  0.376D+00 0.117D+01
 Coeff:     -0.135D-05 0.525D-05 0.316D-05-0.178D-04 0.287D-04 0.128D-03
 Coeff:      0.622D-04-0.406D-03 0.827D-03 0.305D-02-0.144D-02-0.472D-02
 Coeff:     -0.533D-02 0.137D-01 0.589D-01 0.289D-01-0.225D+00-0.413D+00
 Coeff:      0.376D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=1.39D-05 DE=-7.61D-10 OVMax= 2.63D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.44D+00
 E= -2902.32439957492     Delta-E=       -0.000000000473 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957492     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 9.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05 0.183D-05 0.352D-04-0.882D-04-0.331D-03-0.192D-04
 Coeff-Com:  0.151D-02-0.719D-03-0.525D-02-0.880D-03 0.847D-02 0.112D-01
 Coeff-Com: -0.256D-01-0.850D-01 0.746D-01 0.380D+00-0.494D-01-0.999D+00
 Coeff-Com:  0.342D+00 0.135D+01
 Coeff:      0.102D-05 0.183D-05 0.352D-04-0.882D-04-0.331D-03-0.192D-04
 Coeff:      0.151D-02-0.719D-03-0.525D-02-0.880D-03 0.847D-02 0.112D-01
 Coeff:     -0.256D-01-0.850D-01 0.746D-01 0.380D+00-0.494D-01-0.999D+00
 Coeff:      0.342D+00 0.135D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.02D-05 DE=-4.73D-10 OVMax= 2.34D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.68D-08    CP:  1.00D+00  1.71D+00  2.24D+00
 E= -2902.32439957499     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957499     IErMin=20 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 4.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05 0.635D-05-0.180D-04-0.436D-04-0.286D-04-0.112D-04
 Coeff-Com: -0.104D-02-0.424D-03 0.152D-02 0.206D-02 0.555D-03-0.112D-01
 Coeff-Com: -0.256D-01 0.247D-01 0.137D+00 0.789D-01-0.327D+00-0.294D+00
 Coeff-Com:  0.322D+00 0.109D+01
 Coeff:     -0.105D-05 0.635D-05-0.180D-04-0.436D-04-0.286D-04-0.112D-04
 Coeff:     -0.104D-02-0.424D-03 0.152D-02 0.206D-02 0.555D-03-0.112D-01
 Coeff:     -0.256D-01 0.247D-01 0.137D+00 0.789D-01-0.327D+00-0.294D+00
 Coeff:      0.322D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.64D-08 MaxDP=8.46D-06 DE=-6.09D-11 OVMax= 1.09D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00  1.85D+00  2.81D+00  1.57D+00
 E= -2902.32439957508     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957508     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 1.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.179D-04 0.964D-04 0.408D-04-0.308D-03 0.128D-03
 Coeff-Com:  0.965D-03 0.549D-03-0.205D-02-0.318D-02 0.652D-02 0.257D-01
 Coeff-Com: -0.232D-01-0.112D+00 0.939D-02 0.328D+00-0.124D+00-0.451D+00
 Coeff-Com:  0.531D-02 0.134D+01
 Coeff:     -0.123D-04 0.179D-04 0.964D-04 0.408D-04-0.308D-03 0.128D-03
 Coeff:      0.965D-03 0.549D-03-0.205D-02-0.318D-02 0.652D-02 0.257D-01
 Coeff:     -0.232D-01-0.112D+00 0.939D-02 0.328D+00-0.124D+00-0.451D+00
 Coeff:      0.531D-02 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.11D-08 MaxDP=2.49D-06 DE=-9.37D-11 OVMax= 4.76D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  1.91D+00  3.00D+00  1.79D+00  1.25D+00
 E= -2902.32439957513     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32439957513     IErMin=20 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 3.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-05 0.877D-05-0.213D-07-0.512D-05 0.269D-03 0.406D-04
 Coeff-Com: -0.265D-03-0.445D-03-0.240D-03 0.217D-02 0.655D-02-0.717D-02
 Coeff-Com: -0.332D-01-0.665D-02 0.927D-01 0.188D-01-0.124D+00-0.158D+00
 Coeff-Com:  0.272D+00 0.938D+00
 Coeff:      0.554D-05 0.877D-05-0.213D-07-0.512D-05 0.269D-03 0.406D-04
 Coeff:     -0.265D-03-0.445D-03-0.240D-03 0.217D-02 0.655D-02-0.717D-02
 Coeff:     -0.332D-01-0.665D-02 0.927D-01 0.188D-01-0.124D+00-0.158D+00
 Coeff:      0.272D+00 0.938D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.57D-06 DE=-5.46D-11 OVMax= 8.20D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.95D-09    CP:  1.00D+00  1.94D+00  3.00D+00  1.74D+00  1.23D+00
                    CP:  1.24D+00
 E= -2902.32439957503     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32439957513     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 6.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-05 0.514D-06 0.104D-04 0.109D-03 0.342D-04-0.199D-03
 Coeff-Com: -0.148D-03 0.748D-04 0.877D-03 0.127D-02-0.166D-02-0.727D-02
 Coeff-Com: -0.395D-02 0.749D-02 0.277D-01 0.598D-02-0.718D-01-0.118D+00
 Coeff-Com:  0.296D+00 0.864D+00
 Coeff:     -0.198D-05 0.514D-06 0.104D-04 0.109D-03 0.342D-04-0.199D-03
 Coeff:     -0.148D-03 0.748D-04 0.877D-03 0.127D-02-0.166D-02-0.727D-02
 Coeff:     -0.395D-02 0.749D-02 0.277D-01 0.598D-02-0.718D-01-0.118D+00
 Coeff:      0.296D+00 0.864D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.01D-09 MaxDP=1.60D-06 DE= 1.00D-10 OVMax= 4.31D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.17D-09    CP:  1.00D+00  1.95D+00  2.98D+00  1.71D+00  1.21D+00
                    CP:  1.39D+00  1.25D+00
 E= -2902.32439957513     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 8.84D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32439957513     IErMin=20 ErrMin= 8.84D-09
 ErrMax= 8.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-05-0.287D-04-0.975D-04 0.521D-04 0.738D-04 0.140D-03
 Coeff-Com:  0.135D-03-0.885D-03-0.302D-02 0.289D-02 0.153D-01 0.420D-02
 Coeff-Com: -0.435D-01-0.631D-02 0.553D-01 0.597D-01-0.122D+00-0.276D+00
 Coeff-Com:  0.149D-01 0.130D+01
 Coeff:     -0.354D-05-0.287D-04-0.975D-04 0.521D-04 0.738D-04 0.140D-03
 Coeff:      0.135D-03-0.885D-03-0.302D-02 0.289D-02 0.153D-01 0.420D-02
 Coeff:     -0.435D-01-0.631D-02 0.553D-01 0.597D-01-0.122D+00-0.276D+00
 Coeff:      0.149D-01 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.86D-09 MaxDP=7.69D-07 DE=-9.37D-11 OVMax= 4.92D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32439958     A.U. after   28 cycles
            NFock= 28  Conv=0.59D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822168849D+03 PE=-1.122594370610D+04 EE= 3.249272852305D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 14:27:49 2022, MaxMem=  1073741824 cpu:      7404.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79105433D+02


 **** Warning!!: The largest beta MO coefficient is  0.80090742D+02

 Leave Link  801 at Thu Feb 24 14:27:50 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 14:27:55 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 14:27:56 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 15:10:41 2022, MaxMem=  1073741824 cpu:      8720.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.07D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.20D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.86D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.74D-05 6.93D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.39D-09 3.15D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.88D-13 2.25D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 6.06D-15 3.45D-09.
      1 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 7.02D-15 6.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   804 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 18:26:22 2022, MaxMem=  1073741824 cpu:     37313.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42009-102.75237 -39.82110 -34.88762 -34.87652
 Alpha  occ. eigenvalues --  -34.85029 -19.80305 -19.78952 -19.76181 -19.73553
 Alpha  occ. eigenvalues --  -14.88105 -14.87963 -10.79784 -10.78131 -10.68173
 Alpha  occ. eigenvalues --  -10.67091 -10.64055 -10.63943 -10.62175 -10.61661
 Alpha  occ. eigenvalues --  -10.60534 -10.60526  -9.82996  -7.48077  -7.47750
 Alpha  occ. eigenvalues --   -7.47734  -4.80229  -3.25684  -3.23536  -3.18169
 Alpha  occ. eigenvalues --   -1.32076  -1.30058  -1.22934  -1.20873  -1.11268
 Alpha  occ. eigenvalues --   -1.10665  -0.92277  -0.91079  -0.89786  -0.88762
 Alpha  occ. eigenvalues --   -0.87108  -0.79004  -0.77838  -0.75193  -0.74665
 Alpha  occ. eigenvalues --   -0.71069  -0.70799  -0.67382  -0.66279  -0.65302
 Alpha  occ. eigenvalues --   -0.63799  -0.62831  -0.59961  -0.58988  -0.58454
 Alpha  occ. eigenvalues --   -0.57519  -0.56576  -0.56054  -0.55789  -0.55329
 Alpha  occ. eigenvalues --   -0.54552  -0.53919  -0.53713  -0.52928  -0.52298
 Alpha  occ. eigenvalues --   -0.51325  -0.49510  -0.47991  -0.47572  -0.46294
 Alpha  occ. eigenvalues --   -0.45431  -0.45324  -0.44595  -0.43928  -0.43405
 Alpha  occ. eigenvalues --   -0.43344  -0.42818  -0.41978  -0.40798  -0.40497
 Alpha  occ. eigenvalues --   -0.39686  -0.38613  -0.34680  -0.34546  -0.34163
 Alpha virt. eigenvalues --   -0.00548   0.00124   0.01226   0.01993   0.02034
 Alpha virt. eigenvalues --    0.02119   0.02831   0.03271   0.03353   0.04628
 Alpha virt. eigenvalues --    0.04882   0.05252   0.05368   0.05775   0.06097
 Alpha virt. eigenvalues --    0.06321   0.06484   0.07688   0.08233   0.08489
 Alpha virt. eigenvalues --    0.08766   0.09199   0.09701   0.09937   0.10062
 Alpha virt. eigenvalues --    0.10796   0.11370   0.11686   0.11961   0.12337
 Alpha virt. eigenvalues --    0.12705   0.13090   0.13450   0.13775   0.14115
 Alpha virt. eigenvalues --    0.14463   0.14653   0.14853   0.15386   0.15606
 Alpha virt. eigenvalues --    0.16144   0.16375   0.16599   0.16687   0.16810
 Alpha virt. eigenvalues --    0.17215   0.17636   0.17831   0.17961   0.18448
 Alpha virt. eigenvalues --    0.18646   0.18779   0.18986   0.19208   0.19491
 Alpha virt. eigenvalues --    0.19716   0.20187   0.20237   0.20558   0.21000
 Alpha virt. eigenvalues --    0.21209   0.21530   0.21741   0.22088   0.22262
 Alpha virt. eigenvalues --    0.22661   0.22888   0.23587   0.23864   0.24453
 Alpha virt. eigenvalues --    0.24794   0.25370   0.25544   0.26352   0.26514
 Alpha virt. eigenvalues --    0.27063   0.27673   0.28154   0.28810   0.28885
 Alpha virt. eigenvalues --    0.29277   0.29930   0.30874   0.31460   0.31798
 Alpha virt. eigenvalues --    0.32069   0.32624   0.32737   0.32939   0.33656
 Alpha virt. eigenvalues --    0.33846   0.34042   0.34572   0.34736   0.35771
 Alpha virt. eigenvalues --    0.36331   0.36829   0.37216   0.37918   0.38274
 Alpha virt. eigenvalues --    0.38596   0.39013   0.39092   0.39661   0.40157
 Alpha virt. eigenvalues --    0.40925   0.41113   0.41272   0.42853   0.43381
 Alpha virt. eigenvalues --    0.44019   0.44334   0.44767   0.45185   0.45650
 Alpha virt. eigenvalues --    0.46182   0.46614   0.46881   0.47686   0.48079
 Alpha virt. eigenvalues --    0.48337   0.49486   0.49916   0.50152   0.50638
 Alpha virt. eigenvalues --    0.52369   0.52591   0.54555   0.55459   0.56963
 Alpha virt. eigenvalues --    0.57929   0.58755   0.61842   0.63347   0.64987
 Alpha virt. eigenvalues --    0.67246   0.71517   0.74044   0.75116   0.76467
 Alpha virt. eigenvalues --    0.77065   0.77668   0.78656   0.78813   0.79729
 Alpha virt. eigenvalues --    0.80273   0.80749   0.81702   0.81744   0.82246
 Alpha virt. eigenvalues --    0.83727   0.83966   0.85080   0.85364   0.86248
 Alpha virt. eigenvalues --    0.86997   0.87670   0.89236   0.89755   0.90162
 Alpha virt. eigenvalues --    0.90915   0.93601   0.94834   0.95502   0.97792
 Alpha virt. eigenvalues --    0.98876   0.99928   1.00739   1.02831   1.03490
 Alpha virt. eigenvalues --    1.03780   1.05913   1.06383   1.08200   1.08417
 Alpha virt. eigenvalues --    1.10388   1.10879   1.11293   1.12125   1.12399
 Alpha virt. eigenvalues --    1.13529   1.14018   1.14307   1.15073   1.15272
 Alpha virt. eigenvalues --    1.18039   1.19234   1.19534   1.21495   1.21930
 Alpha virt. eigenvalues --    1.22228   1.23043   1.23168   1.24852   1.25973
 Alpha virt. eigenvalues --    1.26297   1.26714   1.29669   1.30244   1.30716
 Alpha virt. eigenvalues --    1.32098   1.32997   1.33843   1.34435   1.38544
 Alpha virt. eigenvalues --    1.40500   1.41193   1.41480   1.41600   1.43281
 Alpha virt. eigenvalues --    1.44201   1.45634   1.46349   1.48146   1.48677
 Alpha virt. eigenvalues --    1.49946   1.51605   1.52828   1.53184   1.54068
 Alpha virt. eigenvalues --    1.54792   1.56630   1.58021   1.61151   1.61613
 Alpha virt. eigenvalues --    1.64658   1.64926   1.66031   1.68901   1.70490
 Alpha virt. eigenvalues --    1.71133   1.73053   1.74408   1.76395   1.78154
 Alpha virt. eigenvalues --    1.78969   1.79886   1.80533   1.81649   1.84025
 Alpha virt. eigenvalues --    1.86804   1.87723   1.88323   1.89470   1.90307
 Alpha virt. eigenvalues --    1.90991   1.92293   1.92938   1.93525   1.95790
 Alpha virt. eigenvalues --    1.96683   1.97311   1.98944   2.00608   2.01137
 Alpha virt. eigenvalues --    2.02312   2.03817   2.04670   2.05898   2.06400
 Alpha virt. eigenvalues --    2.07374   2.07983   2.09141   2.11516   2.13675
 Alpha virt. eigenvalues --    2.14263   2.16167   2.17605   2.17920   2.19597
 Alpha virt. eigenvalues --    2.20472   2.22497   2.23384   2.24708   2.25276
 Alpha virt. eigenvalues --    2.25604   2.27494   2.30922   2.32578   2.33835
 Alpha virt. eigenvalues --    2.36087   2.37157   2.38580   2.39324   2.40741
 Alpha virt. eigenvalues --    2.41068   2.43297   2.44733   2.45801   2.46734
 Alpha virt. eigenvalues --    2.47421   2.48617   2.49579   2.51623   2.51886
 Alpha virt. eigenvalues --    2.52969   2.53443   2.54296   2.55583   2.56025
 Alpha virt. eigenvalues --    2.57321   2.57619   2.58879   2.58992   2.59524
 Alpha virt. eigenvalues --    2.61293   2.61594   2.62670   2.63471   2.63992
 Alpha virt. eigenvalues --    2.64978   2.66323   2.68401   2.68595   2.69209
 Alpha virt. eigenvalues --    2.69929   2.71144   2.72245   2.72751   2.73350
 Alpha virt. eigenvalues --    2.75013   2.75749   2.76556   2.77754   2.79046
 Alpha virt. eigenvalues --    2.81044   2.82515   2.83510   2.85158   2.86285
 Alpha virt. eigenvalues --    2.87568   2.89241   2.90040   2.91936   2.92435
 Alpha virt. eigenvalues --    2.92678   2.95830   2.96534   2.98188   2.99263
 Alpha virt. eigenvalues --    3.00861   3.02240   3.02554   3.05157   3.05310
 Alpha virt. eigenvalues --    3.06538   3.08592   3.11036   3.11822   3.13319
 Alpha virt. eigenvalues --    3.14854   3.18712   3.20360   3.23063   3.23723
 Alpha virt. eigenvalues --    3.26490   3.36954   3.39562   3.42573   3.45726
 Alpha virt. eigenvalues --    3.46425   3.49158   3.49781   3.52571   3.54872
 Alpha virt. eigenvalues --    3.56419   3.57371   3.61484   3.65094   3.67459
 Alpha virt. eigenvalues --    3.68879   3.69500   3.70784   3.73952   3.74882
 Alpha virt. eigenvalues --    3.77996   4.00453   4.10548   4.26325   4.52620
 Alpha virt. eigenvalues --    4.55172   4.58758   4.61141   4.61878   4.64464
 Alpha virt. eigenvalues --    4.67313   4.68333   4.70743   4.78427   4.84592
 Alpha virt. eigenvalues --    4.90375   4.95702   4.96026   4.99795   5.03585
 Alpha virt. eigenvalues --    5.15645  41.59477
  Beta  occ. eigenvalues -- -325.41968-102.75164 -39.79280 -34.84992 -34.84655
  Beta  occ. eigenvalues --  -34.84216 -19.80302 -19.78953 -19.76005 -19.73548
  Beta  occ. eigenvalues --  -14.87888 -14.87736 -10.79785 -10.78132 -10.68177
  Beta  occ. eigenvalues --  -10.67099 -10.64063 -10.63950 -10.62175 -10.61655
  Beta  occ. eigenvalues --  -10.60533 -10.60518  -9.82925  -7.47833  -7.47708
  Beta  occ. eigenvalues --   -7.47693  -4.73830  -3.16039  -3.15138  -3.14562
  Beta  occ. eigenvalues --   -1.31969  -1.30055  -1.22685  -1.20862  -1.10965
  Beta  occ. eigenvalues --   -1.10346  -0.92156  -0.90936  -0.89758  -0.88737
  Beta  occ. eigenvalues --   -0.86527  -0.78862  -0.77807  -0.75022  -0.74626
  Beta  occ. eigenvalues --   -0.70952  -0.70733  -0.67284  -0.65403  -0.65146
  Beta  occ. eigenvalues --   -0.62869  -0.60077  -0.59708  -0.58213  -0.57360
  Beta  occ. eigenvalues --   -0.56336  -0.56001  -0.55459  -0.54778  -0.53544
  Beta  occ. eigenvalues --   -0.52917  -0.52248  -0.51098  -0.50823  -0.50541
  Beta  occ. eigenvalues --   -0.49221  -0.47765  -0.47238  -0.46168  -0.45431
  Beta  occ. eigenvalues --   -0.45162  -0.44761  -0.43860  -0.43585  -0.43355
  Beta  occ. eigenvalues --   -0.42829  -0.41800  -0.41017  -0.40736  -0.39023
  Beta  occ. eigenvalues --   -0.38632  -0.37689  -0.34405  -0.34242
  Beta virt. eigenvalues --   -0.03934  -0.00500   0.00141   0.01276   0.02003
  Beta virt. eigenvalues --    0.02037   0.02127   0.02846   0.03294   0.03360
  Beta virt. eigenvalues --    0.04655   0.04890   0.05279   0.05375   0.05779
  Beta virt. eigenvalues --    0.06114   0.06328   0.06505   0.07703   0.08293
  Beta virt. eigenvalues --    0.08508   0.08779   0.09205   0.09717   0.09990
  Beta virt. eigenvalues --    0.10104   0.10825   0.11401   0.11720   0.11982
  Beta virt. eigenvalues --    0.12341   0.12712   0.13127   0.13489   0.13801
  Beta virt. eigenvalues --    0.14130   0.14519   0.14678   0.14906   0.15429
  Beta virt. eigenvalues --    0.15643   0.16177   0.16390   0.16620   0.16705
  Beta virt. eigenvalues --    0.16922   0.17220   0.17651   0.17880   0.18067
  Beta virt. eigenvalues --    0.18475   0.18667   0.18826   0.19009   0.19216
  Beta virt. eigenvalues --    0.19534   0.19734   0.20197   0.20248   0.20631
  Beta virt. eigenvalues --    0.21020   0.21225   0.21561   0.21767   0.22111
  Beta virt. eigenvalues --    0.22325   0.22687   0.22936   0.23608   0.23900
  Beta virt. eigenvalues --    0.24523   0.24826   0.25402   0.25598   0.26397
  Beta virt. eigenvalues --    0.26545   0.27090   0.27726   0.28225   0.28833
  Beta virt. eigenvalues --    0.28929   0.29339   0.29975   0.30933   0.31481
  Beta virt. eigenvalues --    0.31838   0.32118   0.32670   0.32763   0.32990
  Beta virt. eigenvalues --    0.33696   0.33876   0.34099   0.34628   0.34777
  Beta virt. eigenvalues --    0.35843   0.36366   0.36915   0.37237   0.37958
  Beta virt. eigenvalues --    0.38357   0.38663   0.39036   0.39172   0.39694
  Beta virt. eigenvalues --    0.40202   0.40963   0.41171   0.41371   0.42873
  Beta virt. eigenvalues --    0.43418   0.44070   0.44358   0.44816   0.45254
  Beta virt. eigenvalues --    0.45733   0.46218   0.46664   0.46909   0.47713
  Beta virt. eigenvalues --    0.48105   0.48370   0.49571   0.50062   0.50195
  Beta virt. eigenvalues --    0.50704   0.52439   0.52628   0.54656   0.55605
  Beta virt. eigenvalues --    0.57044   0.58021   0.58842   0.62094   0.63532
  Beta virt. eigenvalues --    0.65326   0.67488   0.71893   0.74155   0.75139
  Beta virt. eigenvalues --    0.76479   0.77153   0.77765   0.78726   0.78839
  Beta virt. eigenvalues --    0.79762   0.80305   0.80777   0.81762   0.81833
  Beta virt. eigenvalues --    0.82308   0.83784   0.83985   0.85110   0.85398
  Beta virt. eigenvalues --    0.86285   0.87042   0.87781   0.89273   0.89857
  Beta virt. eigenvalues --    0.90377   0.91035   0.93683   0.94890   0.95632
  Beta virt. eigenvalues --    0.97842   0.99022   1.00087   1.00787   1.02886
  Beta virt. eigenvalues --    1.03808   1.03865   1.05994   1.06614   1.08304
  Beta virt. eigenvalues --    1.08715   1.10449   1.10965   1.11444   1.12386
  Beta virt. eigenvalues --    1.12550   1.13574   1.14127   1.14455   1.15188
  Beta virt. eigenvalues --    1.15460   1.18091   1.19290   1.19603   1.21527
  Beta virt. eigenvalues --    1.21987   1.22301   1.23113   1.23223   1.24919
  Beta virt. eigenvalues --    1.26038   1.26424   1.26749   1.29772   1.30358
  Beta virt. eigenvalues --    1.30791   1.32171   1.33040   1.33935   1.34486
  Beta virt. eigenvalues --    1.38658   1.40560   1.41259   1.41552   1.41686
  Beta virt. eigenvalues --    1.43385   1.44341   1.45750   1.46579   1.48184
  Beta virt. eigenvalues --    1.48734   1.50010   1.51743   1.52895   1.53276
  Beta virt. eigenvalues --    1.54265   1.54828   1.56742   1.58118   1.61241
  Beta virt. eigenvalues --    1.61746   1.64799   1.64992   1.66115   1.69002
  Beta virt. eigenvalues --    1.70544   1.71153   1.73123   1.74494   1.76512
  Beta virt. eigenvalues --    1.78244   1.79090   1.79991   1.80644   1.81855
  Beta virt. eigenvalues --    1.84360   1.86901   1.87815   1.88431   1.89512
  Beta virt. eigenvalues --    1.90405   1.91103   1.92374   1.93166   1.93608
  Beta virt. eigenvalues --    1.95876   1.96823   1.97360   1.99001   2.00755
  Beta virt. eigenvalues --    2.01240   2.02388   2.03883   2.04794   2.06051
  Beta virt. eigenvalues --    2.06574   2.07446   2.08080   2.09225   2.11588
  Beta virt. eigenvalues --    2.13936   2.14312   2.16249   2.17709   2.18033
  Beta virt. eigenvalues --    2.19795   2.20544   2.22595   2.23570   2.24904
  Beta virt. eigenvalues --    2.25344   2.25693   2.27758   2.31023   2.32633
  Beta virt. eigenvalues --    2.33903   2.36297   2.37246   2.38681   2.39541
  Beta virt. eigenvalues --    2.40992   2.41213   2.43645   2.44963   2.45967
  Beta virt. eigenvalues --    2.47043   2.47797   2.48780   2.49706   2.51985
  Beta virt. eigenvalues --    2.52396   2.53333   2.53684   2.54633   2.55755
  Beta virt. eigenvalues --    2.56226   2.57549   2.57907   2.58995   2.59098
  Beta virt. eigenvalues --    2.59849   2.61687   2.61825   2.62851   2.63633
  Beta virt. eigenvalues --    2.64227   2.65171   2.66512   2.68486   2.68816
  Beta virt. eigenvalues --    2.69426   2.70119   2.71375   2.72344   2.73424
  Beta virt. eigenvalues --    2.73828   2.75455   2.75972   2.76665   2.77934
  Beta virt. eigenvalues --    2.79260   2.81184   2.82674   2.83662   2.85811
  Beta virt. eigenvalues --    2.86592   2.88023   2.89343   2.90182   2.92365
  Beta virt. eigenvalues --    2.92493   2.92810   2.96215   2.96662   2.98357
  Beta virt. eigenvalues --    2.99812   3.01410   3.02339   3.03253   3.05444
  Beta virt. eigenvalues --    3.05714   3.06966   3.09059   3.11762   3.12068
  Beta virt. eigenvalues --    3.14018   3.15064   3.19032   3.20533   3.23122
  Beta virt. eigenvalues --    3.23924   3.26525   3.37139   3.39595   3.42589
  Beta virt. eigenvalues --    3.45744   3.46438   3.49178   3.49815   3.52596
  Beta virt. eigenvalues --    3.54894   3.56445   3.57382   3.61534   3.65104
  Beta virt. eigenvalues --    3.67481   3.68910   3.69510   3.70800   3.74062
  Beta virt. eigenvalues --    3.74965   3.78019   4.00981   4.12106   4.27952
  Beta virt. eigenvalues --    4.52647   4.55266   4.58860   4.61287   4.61954
  Beta virt. eigenvalues --    4.64478   4.67352   4.68361   4.70783   4.78501
  Beta virt. eigenvalues --    4.84652   4.90406   4.95724   4.96086   4.99904
  Beta virt. eigenvalues --    5.03605   5.15746  41.61312
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.573696   0.233538  -0.066618   0.399525   0.383246  -0.227541
     2  C    0.233538   5.433911   0.009075  -0.068976  -0.019374  -0.239332
     3  C   -0.066618   0.009075   6.127990  -0.052937  -0.007201  -0.323929
     4  H    0.399525  -0.068976  -0.052937   0.565933  -0.040167  -0.032338
     5  H    0.383246  -0.019374  -0.007201  -0.040167   0.507548  -0.017191
     6  C   -0.227541  -0.239332  -0.323929  -0.032338  -0.017191   7.647948
     7  H   -0.012067   0.006760   0.399616  -0.007411   0.001246  -0.030631
     8  H   -0.027873  -0.022247   0.411805   0.018851  -0.012998  -0.082903
     9  N   -0.183651   0.220588   0.089265   0.028466   0.014294  -0.399654
    10  H   -0.025127   0.357335  -0.012129   0.018003  -0.014026   0.022844
    11  H   -0.006387   0.399365   0.007787  -0.013774   0.001831  -0.012948
    12  H    0.052013  -0.043675  -0.031897   0.000501   0.003438  -0.078785
    13  C    0.128575   0.071701  -0.015705   0.002801   0.013435  -0.988333
    14  H    0.003233   0.004845  -0.058233  -0.005200  -0.001802   0.581732
    15  O    0.008492   0.013471   0.003256  -0.008273   0.001669  -0.073902
    16  O   -0.006996  -0.000954   0.001998   0.003627  -0.001341  -0.091065
    17  H   -0.007566   0.004054   0.021471   0.001245   0.000102   0.002547
    18  C   -0.000814  -0.004219   0.002072   0.001143   0.000052  -0.021490
    19  C    0.002664  -0.005990  -0.003238  -0.000699   0.000031   0.005338
    20  C   -0.005187   0.004733   0.006431   0.004303  -0.000380  -0.014273
    21  H   -0.000068   0.000071   0.000244  -0.000169   0.000007  -0.000007
    22  H    0.000051   0.000000  -0.000158   0.000084  -0.000002  -0.000091
    23  C    0.074459  -0.080237  -0.034572  -0.001063   0.000558   0.024541
    24  H    0.000414  -0.000490  -0.000169   0.000056   0.000007  -0.000555
    25  H   -0.000206  -0.000155   0.000103  -0.000120  -0.000026   0.000306
    26  C   -0.070396   0.073312   0.035204  -0.004920   0.000048  -0.001101
    27  N   -0.009117  -0.019655  -0.017479   0.005342  -0.001514   0.038916
    28  H   -0.000224   0.000543   0.000926  -0.000308   0.000036  -0.001712
    29  H    0.000793  -0.000983  -0.000937   0.000289  -0.000004   0.000051
    30  H    0.004655  -0.001775  -0.000458  -0.001168   0.000392  -0.000932
    31  H    0.000155   0.000530  -0.001285  -0.000635   0.000191  -0.000940
    32  O   -0.003790   0.006143   0.018894  -0.005393   0.001719  -0.012485
    33  O   -0.004269   0.001585   0.001619  -0.002312  -0.000269   0.000384
    34  H   -0.000210   0.000935  -0.000080   0.001128   0.000037  -0.000796
    35  Cu   0.124536  -0.307144  -0.191668   0.006855  -0.005641   0.470595
    36  Cl   0.001795   0.000018   0.002521   0.000687   0.000699  -0.048975
               7          8          9         10         11         12
     1  C   -0.012067  -0.027873  -0.183651  -0.025127  -0.006387   0.052013
     2  C    0.006760  -0.022247   0.220588   0.357335   0.399365  -0.043675
     3  C    0.399616   0.411805   0.089265  -0.012129   0.007787  -0.031897
     4  H   -0.007411   0.018851   0.028466   0.018003  -0.013774   0.000501
     5  H    0.001246  -0.012998   0.014294  -0.014026   0.001831   0.003438
     6  C   -0.030631  -0.082903  -0.399654   0.022844  -0.012948  -0.078785
     7  H    0.525710  -0.042321   0.000983   0.003414  -0.004173  -0.002368
     8  H   -0.042321   0.535869   0.018454   0.007575   0.002198   0.001683
     9  N    0.000983   0.018454   7.614971  -0.042799  -0.039598   0.306080
    10  H    0.003414   0.007575  -0.042799   0.543954  -0.044946  -0.008784
    11  H   -0.004173   0.002198  -0.039598  -0.044946   0.530541   0.003466
    12  H   -0.002368   0.001683   0.306080  -0.008784   0.003466   0.332465
    13  C   -0.043161   0.019016   0.233016  -0.016843   0.013432   0.030723
    14  H    0.014140  -0.027070  -0.092832   0.003131  -0.001263  -0.012787
    15  O    0.005658  -0.002781   0.017296  -0.001822   0.000544  -0.003691
    16  O    0.003509   0.000061   0.009424   0.000366  -0.000578   0.000362
    17  H   -0.001598   0.001414   0.005800   0.000195   0.000152   0.000347
    18  C   -0.000871   0.000341  -0.027901   0.000128   0.000684   0.001429
    19  C   -0.000051  -0.000036  -0.010255  -0.000080   0.001193   0.000176
    20  C   -0.000411   0.000265  -0.009877   0.000271  -0.000078   0.000468
    21  H    0.000025  -0.000001   0.000263  -0.000007  -0.000034   0.000018
    22  H   -0.000011  -0.000001  -0.000172   0.000014   0.000032  -0.000018
    23  C   -0.001110   0.000060  -0.027421   0.000445   0.006462   0.005444
    24  H   -0.000026   0.000000   0.000446  -0.000008  -0.000148   0.000096
    25  H    0.000003   0.000007  -0.000855  -0.000004  -0.000004  -0.000057
    26  C    0.001094  -0.000152   0.044427  -0.000908  -0.011709  -0.007167
    27  N   -0.001460   0.000856  -0.057428   0.001175   0.001425  -0.002600
    28  H    0.000045   0.000007   0.001449  -0.000093  -0.000283   0.000611
    29  H   -0.000099  -0.000008   0.000030   0.000036   0.000101   0.000147
    30  H    0.000119  -0.000085   0.008714  -0.000219   0.000352   0.001114
    31  H    0.000308  -0.000159  -0.002291   0.000115  -0.000192   0.000869
    32  O    0.000526   0.000126  -0.010931   0.001233  -0.012572   0.001015
    33  O    0.000064   0.000047  -0.000330  -0.000074  -0.001170  -0.000001
    34  H   -0.000051  -0.000008   0.001092   0.000049   0.000432  -0.000028
    35  Cu   0.003788   0.012921  -0.342415   0.033112  -0.012451   0.011882
    36  Cl  -0.001261   0.000674   0.027404  -0.002775   0.006619   0.009473
              13         14         15         16         17         18
     1  C    0.128575   0.003233   0.008492  -0.006996  -0.007566  -0.000814
     2  C    0.071701   0.004845   0.013471  -0.000954   0.004054  -0.004219
     3  C   -0.015705  -0.058233   0.003256   0.001998   0.021471   0.002072
     4  H    0.002801  -0.005200  -0.008273   0.003627   0.001245   0.001143
     5  H    0.013435  -0.001802   0.001669  -0.001341   0.000102   0.000052
     6  C   -0.988333   0.581732  -0.073902  -0.091065   0.002547  -0.021490
     7  H   -0.043161   0.014140   0.005658   0.003509  -0.001598  -0.000871
     8  H    0.019016  -0.027070  -0.002781   0.000061   0.001414   0.000341
     9  N    0.233016  -0.092832   0.017296   0.009424   0.005800  -0.027901
    10  H   -0.016843   0.003131  -0.001822   0.000366   0.000195   0.000128
    11  H    0.013432  -0.001263   0.000544  -0.000578   0.000152   0.000684
    12  H    0.030723  -0.012787  -0.003691   0.000362   0.000347   0.001429
    13  C    6.054123  -0.181116   0.264518   0.368994  -0.028659   0.011718
    14  H   -0.181116   0.509789   0.007840  -0.002065  -0.009623  -0.001251
    15  O    0.264518   0.007840   8.070090  -0.066875   0.006260  -0.024155
    16  O    0.368994  -0.002065  -0.066875   7.991355   0.224845   0.000375
    17  H   -0.028659  -0.009623   0.006260   0.224845   0.335887  -0.000137
    18  C    0.011718  -0.001251  -0.024155   0.000375  -0.000137   5.505054
    19  C    0.000063   0.000063   0.000362   0.000197  -0.000064   0.290666
    20  C    0.000763  -0.000427  -0.010205  -0.000277  -0.000058   0.067259
    21  H    0.000567  -0.000017   0.000646   0.000030   0.000022  -0.057424
    22  H   -0.000099   0.000013  -0.000200  -0.000005  -0.000009  -0.047318
    23  C    0.000703   0.000536   0.026128   0.001710  -0.000132  -0.491356
    24  H   -0.000464  -0.000004  -0.000131   0.000029  -0.000029  -0.007504
    25  H   -0.000220   0.000007  -0.000488  -0.000024  -0.000005   0.002814
    26  C   -0.001652   0.000012  -0.006820   0.000023   0.000277   0.163317
    27  N   -0.028531   0.002247  -0.010151  -0.005886  -0.001323   0.194658
    28  H    0.002257  -0.000156   0.001887   0.000085   0.000072   0.400400
    29  H   -0.001586   0.000096  -0.001064   0.000142  -0.000081   0.375335
    30  H    0.003031   0.000001   0.003677   0.000351   0.000072  -0.055897
    31  H   -0.000204  -0.000022   0.011190  -0.002434   0.000921  -0.042580
    32  O   -0.008325  -0.000217  -0.008197   0.000567   0.000051   0.006251
    33  O    0.000505   0.000036   0.000416   0.000002   0.000017  -0.010233
    34  H    0.000781  -0.000025   0.000319   0.000022   0.000011   0.003756
    35  Cu  -0.552543   0.038695   0.194983  -0.037910  -0.009844  -0.146709
    36  Cl  -0.020041  -0.007542   0.004512  -0.000226  -0.000038   0.035136
              19         20         21         22         23         24
     1  C    0.002664  -0.005187  -0.000068   0.000051   0.074459   0.000414
     2  C   -0.005990   0.004733   0.000071   0.000000  -0.080237  -0.000490
     3  C   -0.003238   0.006431   0.000244  -0.000158  -0.034572  -0.000169
     4  H   -0.000699   0.004303  -0.000169   0.000084  -0.001063   0.000056
     5  H    0.000031  -0.000380   0.000007  -0.000002   0.000558   0.000007
     6  C    0.005338  -0.014273  -0.000007  -0.000091   0.024541  -0.000555
     7  H   -0.000051  -0.000411   0.000025  -0.000011  -0.001110  -0.000026
     8  H   -0.000036   0.000265  -0.000001  -0.000001   0.000060   0.000000
     9  N   -0.010255  -0.009877   0.000263  -0.000172  -0.027421   0.000446
    10  H   -0.000080   0.000271  -0.000007   0.000014   0.000445  -0.000008
    11  H    0.001193  -0.000078  -0.000034   0.000032   0.006462  -0.000148
    12  H    0.000176   0.000468   0.000018  -0.000018   0.005444   0.000096
    13  C    0.000063   0.000763   0.000567  -0.000099   0.000703  -0.000464
    14  H    0.000063  -0.000427  -0.000017   0.000013   0.000536  -0.000004
    15  O    0.000362  -0.010205   0.000646  -0.000200   0.026128  -0.000131
    16  O    0.000197  -0.000277   0.000030  -0.000005   0.001710   0.000029
    17  H   -0.000064  -0.000058   0.000022  -0.000009  -0.000132  -0.000029
    18  C    0.290666   0.067259  -0.057424  -0.047318  -0.491356  -0.007504
    19  C    5.355341   0.077079   0.399466   0.417015   0.308804  -0.041617
    20  C    0.077079   6.545742  -0.064208  -0.014792  -1.051445   0.390638
    21  H    0.399466  -0.064208   0.538563  -0.037061   0.005728  -0.013918
    22  H    0.417015  -0.014792  -0.037061   0.523244  -0.008240   0.009499
    23  C    0.308804  -1.051445   0.005728  -0.008240  10.392922  -0.000117
    24  H   -0.041617   0.390638  -0.013918   0.009499  -0.000117   0.533682
    25  H    0.000723   0.394419   0.006879  -0.013112  -0.093034  -0.047051
    26  C   -0.140525   0.159080   0.006001   0.004203  -2.201536  -0.046565
    27  N   -0.195385   0.076940   0.028527   0.015426  -1.555366   0.000953
    28  H   -0.061373   0.022803   0.019744  -0.019378  -0.091751  -0.004202
    29  H   -0.009029   0.015535  -0.022301   0.011794   0.063015   0.005768
    30  H    0.015576  -0.028206   0.001769   0.001007   0.547261   0.013340
    31  H   -0.010529   0.005296   0.012215  -0.001254  -0.275976  -0.003277
    32  O    0.001173   0.004170  -0.000620   0.000526  -0.069538   0.005084
    33  O    0.009936  -0.023049   0.000590  -0.000101   0.059217   0.001302
    34  H    0.007527  -0.005898  -0.000217   0.000503   0.001469  -0.004506
    35  Cu  -0.113049  -0.202321   0.004836  -0.012460   0.505605   0.009888
    36  Cl  -0.009561   0.051359  -0.000557   0.002251  -0.138849   0.000306
              25         26         27         28         29         30
     1  C   -0.000206  -0.070396  -0.009117  -0.000224   0.000793   0.004655
     2  C   -0.000155   0.073312  -0.019655   0.000543  -0.000983  -0.001775
     3  C    0.000103   0.035204  -0.017479   0.000926  -0.000937  -0.000458
     4  H   -0.000120  -0.004920   0.005342  -0.000308   0.000289  -0.001168
     5  H   -0.000026   0.000048  -0.001514   0.000036  -0.000004   0.000392
     6  C    0.000306  -0.001101   0.038916  -0.001712   0.000051  -0.000932
     7  H    0.000003   0.001094  -0.001460   0.000045  -0.000099   0.000119
     8  H    0.000007  -0.000152   0.000856   0.000007  -0.000008  -0.000085
     9  N   -0.000855   0.044427  -0.057428   0.001449   0.000030   0.008714
    10  H   -0.000004  -0.000908   0.001175  -0.000093   0.000036  -0.000219
    11  H   -0.000004  -0.011709   0.001425  -0.000283   0.000101   0.000352
    12  H   -0.000057  -0.007167  -0.002600   0.000611   0.000147   0.001114
    13  C   -0.000220  -0.001652  -0.028531   0.002257  -0.001586   0.003031
    14  H    0.000007   0.000012   0.002247  -0.000156   0.000096   0.000001
    15  O   -0.000488  -0.006820  -0.010151   0.001887  -0.001064   0.003677
    16  O   -0.000024   0.000023  -0.005886   0.000085   0.000142   0.000351
    17  H   -0.000005   0.000277  -0.001323   0.000072  -0.000081   0.000072
    18  C    0.002814   0.163317   0.194658   0.400400   0.375335  -0.055897
    19  C    0.000723  -0.140525  -0.195385  -0.061373  -0.009029   0.015576
    20  C    0.394419   0.159080   0.076940   0.022803   0.015535  -0.028206
    21  H    0.006879   0.006001   0.028527   0.019744  -0.022301   0.001769
    22  H   -0.013112   0.004203   0.015426  -0.019378   0.011794   0.001007
    23  C   -0.093034  -2.201536  -1.555366  -0.091751   0.063015   0.547261
    24  H   -0.047051  -0.046565   0.000953  -0.004202   0.005768   0.013340
    25  H    0.541554   0.054698   0.033938   0.005082  -0.004065  -0.028341
    26  C    0.054698   6.713476   0.746922   0.019787  -0.022259  -0.218437
    27  N    0.033938   0.746922   8.374412   0.020166  -0.052546  -0.116995
    28  H    0.005082   0.019787   0.020166   0.543018  -0.052531  -0.001998
    29  H   -0.004065  -0.022259  -0.052546  -0.052531   0.537428   0.003993
    30  H   -0.028341  -0.218437  -0.116995  -0.001998   0.003993   0.529064
    31  H    0.002110   0.090568   0.446539   0.017566  -0.017213  -0.003789
    32  O   -0.004692   0.320869  -0.019808   0.000042   0.000810   0.018081
    33  O    0.000777   0.171646  -0.008245   0.000110   0.000083  -0.000377
    34  H   -0.006411  -0.005205   0.003784  -0.000341   0.000328  -0.004768
    35  Cu  -0.013492  -0.327166  -0.576230  -0.005157  -0.002530   0.083921
    36  Cl   0.001927   0.029373   0.111315   0.004928  -0.002921  -0.016249
              31         32         33         34         35         36
     1  C    0.000155  -0.003790  -0.004269  -0.000210   0.124536   0.001795
     2  C    0.000530   0.006143   0.001585   0.000935  -0.307144   0.000018
     3  C   -0.001285   0.018894   0.001619  -0.000080  -0.191668   0.002521
     4  H   -0.000635  -0.005393  -0.002312   0.001128   0.006855   0.000687
     5  H    0.000191   0.001719  -0.000269   0.000037  -0.005641   0.000699
     6  C   -0.000940  -0.012485   0.000384  -0.000796   0.470595  -0.048975
     7  H    0.000308   0.000526   0.000064  -0.000051   0.003788  -0.001261
     8  H   -0.000159   0.000126   0.000047  -0.000008   0.012921   0.000674
     9  N   -0.002291  -0.010931  -0.000330   0.001092  -0.342415   0.027404
    10  H    0.000115   0.001233  -0.000074   0.000049   0.033112  -0.002775
    11  H   -0.000192  -0.012572  -0.001170   0.000432  -0.012451   0.006619
    12  H    0.000869   0.001015  -0.000001  -0.000028   0.011882   0.009473
    13  C   -0.000204  -0.008325   0.000505   0.000781  -0.552543  -0.020041
    14  H   -0.000022  -0.000217   0.000036  -0.000025   0.038695  -0.007542
    15  O    0.011190  -0.008197   0.000416   0.000319   0.194983   0.004512
    16  O   -0.002434   0.000567   0.000002   0.000022  -0.037910  -0.000226
    17  H    0.000921   0.000051   0.000017   0.000011  -0.009844  -0.000038
    18  C   -0.042580   0.006251  -0.010233   0.003756  -0.146709   0.035136
    19  C   -0.010529   0.001173   0.009936   0.007527  -0.113049  -0.009561
    20  C    0.005296   0.004170  -0.023049  -0.005898  -0.202321   0.051359
    21  H    0.012215  -0.000620   0.000590  -0.000217   0.004836  -0.000557
    22  H   -0.001254   0.000526  -0.000101   0.000503  -0.012460   0.002251
    23  C   -0.275976  -0.069538   0.059217   0.001469   0.505605  -0.138849
    24  H   -0.003277   0.005084   0.001302  -0.004506   0.009888   0.000306
    25  H    0.002110  -0.004692   0.000777  -0.006411  -0.013492   0.001927
    26  C    0.090568   0.320869   0.171646  -0.005205  -0.327166   0.029373
    27  N    0.446539  -0.019808  -0.008245   0.003784  -0.576230   0.111315
    28  H    0.017566   0.000042   0.000110  -0.000341  -0.005157   0.004928
    29  H   -0.017213   0.000810   0.000083   0.000328  -0.002530  -0.002921
    30  H   -0.003789   0.018081  -0.000377  -0.004768   0.083921  -0.016249
    31  H    0.356068  -0.005175  -0.002061   0.001158   0.003685   0.004509
    32  O   -0.005175   8.265472  -0.080148   0.012586   0.083082  -0.019773
    33  O   -0.002061  -0.080148   8.093239   0.201816  -0.011690  -0.000655
    34  H    0.001158   0.012586   0.201816   0.356209  -0.006648  -0.000661
    35  Cu   0.003685   0.083082  -0.011690  -0.006648  30.230959  -0.015315
    36  Cl   0.004509  -0.019773  -0.000655  -0.000661  -0.015315  17.538029
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000721   0.000792   0.003160  -0.000222   0.000025   0.002430
     2  C    0.000792  -0.007232  -0.002163   0.000409  -0.000677   0.015301
     3  C    0.003160  -0.002163  -0.010191  -0.000320   0.000695  -0.005653
     4  H   -0.000222   0.000409  -0.000320  -0.000192   0.000024   0.000610
     5  H    0.000025  -0.000677   0.000695   0.000024  -0.000332   0.000622
     6  C    0.002430   0.015301  -0.005653   0.000610   0.000622  -0.089519
     7  H    0.000236   0.000041   0.001251   0.000053   0.000106  -0.005566
     8  H   -0.000142  -0.000005  -0.000029  -0.000072   0.000052   0.000018
     9  N   -0.002680  -0.014335   0.002216   0.000236  -0.000400   0.029198
    10  H    0.000623   0.002508  -0.002610   0.000218  -0.000012  -0.000887
    11  H    0.000020  -0.001497   0.001940  -0.000218  -0.000025   0.000879
    12  H   -0.000386  -0.000035   0.000185  -0.000064  -0.000006   0.002925
    13  C   -0.004830  -0.008348   0.009574   0.000027  -0.000917   0.084978
    14  H    0.000302   0.001012  -0.001467   0.000098   0.000028  -0.005315
    15  O    0.000059  -0.001036   0.007642  -0.000315   0.000098  -0.022812
    16  O    0.000165  -0.000191   0.001767  -0.000042   0.000025  -0.005510
    17  H    0.000013   0.000081  -0.001321   0.000027  -0.000013   0.001745
    18  C   -0.000016   0.000157   0.000290  -0.000024  -0.000002   0.001916
    19  C   -0.000022   0.000145  -0.000108   0.000000   0.000003  -0.000346
    20  C    0.000041  -0.000075   0.000461  -0.000123  -0.000016   0.002553
    21  H    0.000002  -0.000001   0.000006   0.000000   0.000000  -0.000077
    22  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000036
    23  C    0.000007   0.001717  -0.003268   0.000309   0.000048  -0.004906
    24  H   -0.000010  -0.000005  -0.000020   0.000001  -0.000001   0.000149
    25  H    0.000006   0.000014   0.000005  -0.000002   0.000001  -0.000027
    26  C   -0.000890  -0.001644   0.002934  -0.000222  -0.000146   0.005090
    27  N   -0.001049  -0.000323   0.001753  -0.000204  -0.000069   0.009469
    28  H    0.000001  -0.000080   0.000047  -0.000002  -0.000002   0.000113
    29  H   -0.000002   0.000043  -0.000075  -0.000003   0.000001   0.000069
    30  H    0.000050  -0.000065  -0.000085   0.000007   0.000002  -0.000566
    31  H    0.000056  -0.000119   0.000437  -0.000021   0.000006  -0.000834
    32  O    0.000238   0.000843  -0.000149  -0.000111   0.000055  -0.002080
    33  O    0.000051   0.000010  -0.000016  -0.000014   0.000005  -0.000128
    34  H   -0.000026   0.000000   0.000000   0.000001  -0.000004   0.000065
    35  Cu   0.003887   0.011022  -0.010204   0.000181   0.000618  -0.018749
    36  Cl   0.000205  -0.001428   0.002108  -0.000101   0.000008  -0.001082
               7          8          9         10         11         12
     1  C    0.000236  -0.000142  -0.002680   0.000623   0.000020  -0.000386
     2  C    0.000041  -0.000005  -0.014335   0.002508  -0.001497  -0.000035
     3  C    0.001251  -0.000029   0.002216  -0.002610   0.001940   0.000185
     4  H    0.000053  -0.000072   0.000236   0.000218  -0.000218  -0.000064
     5  H    0.000106   0.000052  -0.000400  -0.000012  -0.000025  -0.000006
     6  C   -0.005566   0.000018   0.029198  -0.000887   0.000879   0.002925
     7  H    0.000070   0.000117   0.001289  -0.000239   0.000135   0.000123
     8  H    0.000117  -0.000216  -0.000029   0.000056   0.000047  -0.000082
     9  N    0.001289  -0.000029   0.148034  -0.000810  -0.002646  -0.003219
    10  H   -0.000239   0.000056  -0.000810   0.003335  -0.000583   0.000308
    11  H    0.000135   0.000047  -0.002646  -0.000583   0.002509  -0.000084
    12  H    0.000123  -0.000082  -0.003219   0.000308  -0.000084  -0.003664
    13  C    0.003736   0.000277  -0.025278   0.002256  -0.002088  -0.001607
    14  H   -0.000516   0.000074   0.001342  -0.000341   0.000122   0.000379
    15  O   -0.000315   0.000214  -0.022561  -0.000245   0.000284   0.000811
    16  O   -0.000057   0.000073   0.000163  -0.000021   0.000031   0.000070
    17  H   -0.000036  -0.000017   0.000012  -0.000001  -0.000020   0.000011
    18  C    0.000026   0.000004  -0.001705   0.000079  -0.000023  -0.000056
    19  C    0.000002  -0.000003   0.000854  -0.000010  -0.000016   0.000016
    20  C    0.000062   0.000005  -0.003185   0.000127  -0.000095  -0.000094
    21  H   -0.000002   0.000000  -0.000027  -0.000001   0.000003   0.000003
    22  H    0.000001   0.000000   0.000018   0.000000  -0.000005  -0.000001
    23  C   -0.000100  -0.000075   0.010294  -0.000129   0.000106  -0.000131
    24  H    0.000005  -0.000001   0.000018   0.000002  -0.000008  -0.000006
    25  H   -0.000001   0.000000  -0.000007   0.000001   0.000008   0.000001
    26  C    0.000196   0.000050  -0.005373   0.000294  -0.000780   0.000022
    27  N    0.000255  -0.000005   0.002734   0.000364  -0.000873  -0.000298
    28  H   -0.000001   0.000002  -0.000644   0.000011   0.000007   0.000001
    29  H    0.000007  -0.000004   0.000272   0.000001  -0.000002  -0.000025
    30  H   -0.000010   0.000000  -0.000023  -0.000049   0.000034   0.000018
    31  H   -0.000025   0.000016  -0.000928  -0.000017   0.000030   0.000062
    32  O   -0.000061  -0.000018  -0.001957   0.000011   0.000400  -0.000002
    33  O   -0.000006  -0.000001   0.000005   0.000001   0.000042   0.000000
    34  H    0.000003   0.000000  -0.000020   0.000004  -0.000027  -0.000002
    35  Cu  -0.000449  -0.000417  -0.015394  -0.001724   0.004249   0.000990
    36  Cl   0.000025   0.000040  -0.013987   0.000120   0.000527   0.000157
              13         14         15         16         17         18
     1  C   -0.004830   0.000302   0.000059   0.000165   0.000013  -0.000016
     2  C   -0.008348   0.001012  -0.001036  -0.000191   0.000081   0.000157
     3  C    0.009574  -0.001467   0.007642   0.001767  -0.001321   0.000290
     4  H    0.000027   0.000098  -0.000315  -0.000042   0.000027  -0.000024
     5  H   -0.000917   0.000028   0.000098   0.000025  -0.000013  -0.000002
     6  C    0.084978  -0.005315  -0.022812  -0.005510   0.001745   0.001916
     7  H    0.003736  -0.000516  -0.000315  -0.000057  -0.000036   0.000026
     8  H    0.000277   0.000074   0.000214   0.000073  -0.000017   0.000004
     9  N   -0.025278   0.001342  -0.022561   0.000163   0.000012  -0.001705
    10  H    0.002256  -0.000341  -0.000245  -0.000021  -0.000001   0.000079
    11  H   -0.002088   0.000122   0.000284   0.000031  -0.000020  -0.000023
    12  H   -0.001607   0.000379   0.000811   0.000070   0.000011  -0.000056
    13  C   -0.080598   0.006467   0.002738   0.001031   0.000286  -0.001763
    14  H    0.006467  -0.000127  -0.001205  -0.000498   0.000167   0.000046
    15  O    0.002738  -0.001205   0.091356   0.001585  -0.000418   0.003338
    16  O    0.001031  -0.000498   0.001585   0.002317  -0.001142   0.000107
    17  H    0.000286   0.000167  -0.000418  -0.001142   0.001502  -0.000003
    18  C   -0.001763   0.000046   0.003338   0.000107  -0.000003  -0.009175
    19  C    0.000444   0.000005  -0.001380  -0.000033   0.000002   0.003485
    20  C   -0.002127   0.000077   0.004419   0.000078  -0.000004  -0.009544
    21  H    0.000044  -0.000002   0.000062   0.000001  -0.000001   0.000020
    22  H   -0.000037   0.000001  -0.000055   0.000000   0.000000  -0.000389
    23  C    0.008035  -0.000101  -0.010883  -0.000342   0.000027   0.017568
    24  H   -0.000081   0.000004  -0.000094  -0.000002   0.000001  -0.000130
    25  H    0.000025  -0.000001   0.000057   0.000001   0.000000  -0.000430
    26  C   -0.006933   0.000190   0.002004   0.000133   0.000000  -0.005733
    27  N   -0.008066   0.000451  -0.009770   0.000123   0.000055  -0.016446
    28  H   -0.000044   0.000001   0.000694   0.000016  -0.000001  -0.000860
    29  H    0.000128   0.000018  -0.000335  -0.000023   0.000005   0.000303
    30  H    0.000427  -0.000015  -0.000195  -0.000010  -0.000004   0.001867
    31  H   -0.000118  -0.000046   0.001787   0.000110  -0.000032   0.000441
    32  O    0.002450  -0.000022   0.003069   0.000010   0.000006  -0.000042
    33  O    0.000165  -0.000002   0.000085   0.000000   0.000001  -0.000132
    34  H   -0.000039   0.000002  -0.000030  -0.000001   0.000000  -0.000018
    35  Cu   0.026046  -0.000744  -0.026654  -0.000606   0.000422   0.011044
    36  Cl  -0.002212  -0.000072   0.005416   0.000100   0.000016   0.000461
              19         20         21         22         23         24
     1  C   -0.000022   0.000041   0.000002  -0.000003   0.000007  -0.000010
     2  C    0.000145  -0.000075  -0.000001   0.000000   0.001717  -0.000005
     3  C   -0.000108   0.000461   0.000006   0.000000  -0.003268  -0.000020
     4  H    0.000000  -0.000123   0.000000   0.000000   0.000309   0.000001
     5  H    0.000003  -0.000016   0.000000   0.000000   0.000048  -0.000001
     6  C   -0.000346   0.002553  -0.000077   0.000036  -0.004906   0.000149
     7  H    0.000002   0.000062  -0.000002   0.000001  -0.000100   0.000005
     8  H   -0.000003   0.000005   0.000000   0.000000  -0.000075  -0.000001
     9  N    0.000854  -0.003185  -0.000027   0.000018   0.010294   0.000018
    10  H   -0.000010   0.000127  -0.000001   0.000000  -0.000129   0.000002
    11  H   -0.000016  -0.000095   0.000003  -0.000005   0.000106  -0.000008
    12  H    0.000016  -0.000094   0.000003  -0.000001  -0.000131  -0.000006
    13  C    0.000444  -0.002127   0.000044  -0.000037   0.008035  -0.000081
    14  H    0.000005   0.000077  -0.000002   0.000001  -0.000101   0.000004
    15  O   -0.001380   0.004419   0.000062  -0.000055  -0.010883  -0.000094
    16  O   -0.000033   0.000078   0.000001   0.000000  -0.000342  -0.000002
    17  H    0.000002  -0.000004  -0.000001   0.000000   0.000027   0.000001
    18  C    0.003485  -0.009544   0.000020  -0.000389   0.017568  -0.000130
    19  C    0.008057  -0.002811  -0.001311  -0.000058   0.004743   0.000591
    20  C   -0.002811  -0.020461   0.002475  -0.000399   0.029816  -0.002247
    21  H   -0.001311   0.002475   0.000187   0.000090  -0.003484  -0.000089
    22  H   -0.000058  -0.000399   0.000090   0.000217   0.001212  -0.000045
    23  C    0.004743   0.029816  -0.003484   0.001212  -0.063514   0.003865
    24  H    0.000591  -0.002247  -0.000089  -0.000045   0.003865  -0.000126
    25  H   -0.000565   0.000879   0.000205  -0.000058  -0.001558  -0.000216
    26  C    0.001635  -0.011910   0.000485  -0.000473   0.047378  -0.000603
    27  N   -0.002991  -0.016867   0.001538  -0.000300   0.041181  -0.001296
    28  H   -0.001028   0.000752   0.000262   0.000015  -0.001877  -0.000112
    29  H    0.000187  -0.000366  -0.000093  -0.000001   0.000233   0.000033
    30  H   -0.001694   0.007203   0.000010   0.000073  -0.015307  -0.000036
    31  H   -0.001323   0.002458   0.000177  -0.000039  -0.003422  -0.000130
    32  O   -0.000296   0.001030   0.000024  -0.000003  -0.004560  -0.000035
    33  O   -0.000073   0.000376   0.000033  -0.000018  -0.001265  -0.000128
    34  H    0.000145  -0.000576  -0.000018   0.000001   0.001374   0.000029
    35  Cu  -0.004480   0.022256  -0.000319   0.000393  -0.065271   0.000387
    36  Cl   0.000009   0.000602   0.000085  -0.000093   0.000886  -0.000098
              25         26         27         28         29         30
     1  C    0.000006  -0.000890  -0.001049   0.000001  -0.000002   0.000050
     2  C    0.000014  -0.001644  -0.000323  -0.000080   0.000043  -0.000065
     3  C    0.000005   0.002934   0.001753   0.000047  -0.000075  -0.000085
     4  H   -0.000002  -0.000222  -0.000204  -0.000002  -0.000003   0.000007
     5  H    0.000001  -0.000146  -0.000069  -0.000002   0.000001   0.000002
     6  C   -0.000027   0.005090   0.009469   0.000113   0.000069  -0.000566
     7  H   -0.000001   0.000196   0.000255  -0.000001   0.000007  -0.000010
     8  H    0.000000   0.000050  -0.000005   0.000002  -0.000004   0.000000
     9  N   -0.000007  -0.005373   0.002734  -0.000644   0.000272  -0.000023
    10  H    0.000001   0.000294   0.000364   0.000011   0.000001  -0.000049
    11  H    0.000008  -0.000780  -0.000873   0.000007  -0.000002   0.000034
    12  H    0.000001   0.000022  -0.000298   0.000001  -0.000025   0.000018
    13  C    0.000025  -0.006933  -0.008066  -0.000044   0.000128   0.000427
    14  H   -0.000001   0.000190   0.000451   0.000001   0.000018  -0.000015
    15  O    0.000057   0.002004  -0.009770   0.000694  -0.000335  -0.000195
    16  O    0.000001   0.000133   0.000123   0.000016  -0.000023  -0.000010
    17  H    0.000000   0.000000   0.000055  -0.000001   0.000005  -0.000004
    18  C   -0.000430  -0.005733  -0.016446  -0.000860   0.000303   0.001867
    19  C   -0.000565   0.001635  -0.002991  -0.001028   0.000187  -0.001694
    20  C    0.000879  -0.011910  -0.016867   0.000752  -0.000366   0.007203
    21  H    0.000205   0.000485   0.001538   0.000262  -0.000093   0.000010
    22  H   -0.000058  -0.000473  -0.000300   0.000015  -0.000001   0.000073
    23  C   -0.001558   0.047378   0.041181  -0.001877   0.000233  -0.015307
    24  H   -0.000216  -0.000603  -0.001296  -0.000112   0.000033  -0.000036
    25  H    0.000935  -0.000521   0.000644   0.000122  -0.000029   0.000632
    26  C   -0.000521  -0.040630  -0.027816  -0.000021   0.000324   0.005829
    27  N    0.000644  -0.027816   0.118187  -0.001176   0.000378   0.004667
    28  H    0.000122  -0.000021  -0.001176   0.002514  -0.000263   0.000550
    29  H   -0.000029   0.000324   0.000378  -0.000263   0.000060  -0.000143
    30  H    0.000632   0.005829   0.004667   0.000550  -0.000143   0.000215
    31  H    0.000102  -0.000488  -0.003644   0.000383  -0.000045   0.000352
    32  O   -0.000004   0.003931  -0.001474   0.000146  -0.000068   0.000138
    33  O    0.000063   0.000629   0.000563   0.000035  -0.000010   0.000309
    34  H   -0.000035  -0.000365  -0.000280  -0.000019   0.000004  -0.000156
    35  Cu   0.000537   0.039174   0.011978   0.001686  -0.000354  -0.003928
    36  Cl  -0.000082  -0.004344  -0.015160   0.000475  -0.000209   0.001158
              31         32         33         34         35         36
     1  C    0.000056   0.000238   0.000051  -0.000026   0.003887   0.000205
     2  C   -0.000119   0.000843   0.000010   0.000000   0.011022  -0.001428
     3  C    0.000437  -0.000149  -0.000016   0.000000  -0.010204   0.002108
     4  H   -0.000021  -0.000111  -0.000014   0.000001   0.000181  -0.000101
     5  H    0.000006   0.000055   0.000005  -0.000004   0.000618   0.000008
     6  C   -0.000834  -0.002080  -0.000128   0.000065  -0.018749  -0.001082
     7  H   -0.000025  -0.000061  -0.000006   0.000003  -0.000449   0.000025
     8  H    0.000016  -0.000018  -0.000001   0.000000  -0.000417   0.000040
     9  N   -0.000928  -0.001957   0.000005  -0.000020  -0.015394  -0.013987
    10  H   -0.000017   0.000011   0.000001   0.000004  -0.001724   0.000120
    11  H    0.000030   0.000400   0.000042  -0.000027   0.004249   0.000527
    12  H    0.000062  -0.000002   0.000000  -0.000002   0.000990   0.000157
    13  C   -0.000118   0.002450   0.000165  -0.000039   0.026046  -0.002212
    14  H   -0.000046  -0.000022  -0.000002   0.000002  -0.000744  -0.000072
    15  O    0.001787   0.003069   0.000085  -0.000030  -0.026654   0.005416
    16  O    0.000110   0.000010   0.000000  -0.000001  -0.000606   0.000100
    17  H   -0.000032   0.000006   0.000001   0.000000   0.000422   0.000016
    18  C    0.000441  -0.000042  -0.000132  -0.000018   0.011044   0.000461
    19  C   -0.001323  -0.000296  -0.000073   0.000145  -0.004480   0.000009
    20  C    0.002458   0.001030   0.000376  -0.000576   0.022256   0.000602
    21  H    0.000177   0.000024   0.000033  -0.000018  -0.000319   0.000085
    22  H   -0.000039  -0.000003  -0.000018   0.000001   0.000393  -0.000093
    23  C   -0.003422  -0.004560  -0.001265   0.001374  -0.065271   0.000886
    24  H   -0.000130  -0.000035  -0.000128   0.000029   0.000387  -0.000098
    25  H    0.000102  -0.000004   0.000063  -0.000035   0.000537  -0.000082
    26  C   -0.000488   0.003931   0.000629  -0.000365   0.039174  -0.004344
    27  N   -0.003644  -0.001474   0.000563  -0.000280   0.011978  -0.015160
    28  H    0.000383   0.000146   0.000035  -0.000019   0.001686   0.000475
    29  H   -0.000045  -0.000068  -0.000010   0.000004  -0.000354  -0.000209
    30  H    0.000352   0.000138   0.000309  -0.000156  -0.003928   0.001158
    31  H   -0.001556   0.000606   0.000131  -0.000037   0.001737   0.000606
    32  O    0.000606   0.001716  -0.000055   0.000093  -0.006188   0.001479
    33  O    0.000131  -0.000055  -0.000217  -0.000030  -0.000382   0.000033
    34  H   -0.000037   0.000093  -0.000030   0.000033  -0.000118   0.000003
    35  Cu   0.001737  -0.006188  -0.000382  -0.000118   0.758208   0.002773
    36  Cl   0.000606   0.001479   0.000033   0.000003   0.002773   0.098605
 Mulliken charges and spin densities:
               1          2
     1  C   -0.333733   0.001371
     2  C   -0.027307  -0.005165
     3  C   -0.321584  -0.001208
     4  H    0.187023  -0.000071
     5  H    0.191347  -0.000202
     6  C   -0.093296  -0.005891
     7  H    0.182072   0.000354
     8  H    0.186413  -0.000071
     9  N   -0.394051   0.081479
    10  H    0.177249   0.002639
    11  H    0.185694   0.002385
    12  H    0.428040  -0.003681
    13  C    0.666760   0.004047
    14  H    0.235234   0.000311
    15  O   -0.424459   0.027415
    16  O   -0.391439  -0.000575
    17  H    0.453406   0.001363
    18  C   -0.122731  -0.005340
    19  C   -0.291912   0.001773
    20  C   -0.396463   0.004770
    21  H    0.170399   0.000287
    22  H    0.168820   0.000079
    23  C    0.096675  -0.011394
    24  H    0.199270  -0.000436
    25  H    0.167018   0.000702
    26  C    0.432176   0.001409
    27  N   -0.423823   0.086235
    28  H    0.177943   0.001701
    29  H    0.174386   0.000015
    30  H    0.243202   0.001255
    31  H    0.416025  -0.003328
    32  O   -0.486757  -0.000880
    33  O   -0.398408   0.000062
    34  H    0.441909  -0.000044
    35  Cu   0.073041   0.741605
    36  Cl  -0.548139   0.077027
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.044637   0.001097
     2  C    0.335637  -0.000142
     3  C    0.046901  -0.000925
     6  C    0.141937  -0.005580
     9  N    0.033988   0.077799
    13  C    0.666760   0.004047
    15  O   -0.424459   0.027415
    16  O    0.061967   0.000789
    18  C    0.229599  -0.003624
    19  C    0.047307   0.002140
    20  C   -0.030175   0.005036
    23  C    0.339877  -0.010138
    26  C    0.432176   0.001409
    27  N   -0.007799   0.082907
    32  O   -0.486757  -0.000880
    33  O    0.043502   0.000017
    35  Cu   0.073041   0.741605
    36  Cl  -0.548139   0.077027
 APT charges:
               1
     1  C    0.056755
     2  C    0.366491
     3  C    0.110041
     4  H    0.007279
     5  H    0.011938
     6  C    0.150292
     7  H    0.002880
     8  H   -0.011076
     9  N   -0.748059
    10  H   -0.037721
    11  H    0.016945
    12  H    0.238918
    13  C    1.647217
    14  H    0.017892
    15  O   -1.216531
    16  O   -0.994926
    17  H    0.458226
    18  C    0.368197
    19  C    0.077765
    20  C    0.051015
    21  H   -0.024080
    22  H   -0.020824
    23  C    0.163253
    24  H   -0.021924
    25  H   -0.008401
    26  C    1.615342
    27  N   -0.723584
    28  H    0.003399
    29  H   -0.003483
    30  H    0.058639
    31  H    0.211581
    32  O   -1.166793
    33  O   -0.989242
    34  H    0.444292
    35  Cu   1.780473
    36  Cl  -0.892187
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.075972
     2  C    0.345715
     3  C    0.101845
     6  C    0.168184
     9  N   -0.509141
    13  C    1.647217
    15  O   -1.216531
    16  O   -0.536700
    18  C    0.368113
    19  C    0.032862
    20  C    0.020690
    23  C    0.221892
    26  C    1.615342
    27  N   -0.512003
    32  O   -1.166793
    33  O   -0.544950
    35  Cu   1.780473
    36  Cl  -0.892187
 Electronic spatial extent (au):  <R**2>=           5343.9205
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.1244    Y=              4.1373    Z=             -4.9227  Tot=              7.6394
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -33.4248   YY=           -111.7348   ZZ=           -129.1069
   XY=              6.0317   XZ=             11.6513   YZ=              4.1455
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             57.9974   YY=            -20.3127   ZZ=            -37.6847
   XY=              6.0317   XZ=             11.6513   YZ=              4.1455
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             66.6867  YYY=             19.9562  ZZZ=            -38.7754  XYY=             11.3232
  XXY=             24.1190  XXZ=            -44.5025  XZZ=             17.5358  YZZ=             21.1150
  YYZ=              5.0324  XYZ=            -17.4068
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3087.5220 YYYY=          -1372.6724 ZZZZ=          -1303.6771 XXXY=            299.5006
 XXXZ=             40.4081 YYYX=             48.4470 YYYZ=             10.7312 ZZZX=             71.9050
 ZZZY=             33.9761 XXYY=           -702.3229 XXZZ=           -787.3227 YYZZ=           -449.6844
 XXYZ=             14.0847 YYXZ=             13.8855 ZZXY=             19.4676
 N-N= 2.181524285367D+03 E-N=-1.122594370627D+04  KE= 2.892822168849D+03
  Exact polarizability: 228.986   0.470 194.949  -4.067  -3.063 189.599
 Approx polarizability: 195.172   3.733 172.624  -2.845  -2.983 172.039
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00011       0.12399       0.04424       0.04136
     2  C(13)             -0.00189      -2.12850      -0.75950      -0.70999
     3  C(13)             -0.00004      -0.04402      -0.01571      -0.01468
     4  H(1)              -0.00004      -0.16480      -0.05880      -0.05497
     5  H(1)              -0.00007      -0.30535      -0.10896      -0.10186
     6  C(13)             -0.00206      -2.31490      -0.82601      -0.77217
     7  H(1)               0.00020       0.89283       0.31858       0.29781
     8  H(1)              -0.00002      -0.10452      -0.03729      -0.03486
     9  N(14)              0.07234      23.37229       8.33981       7.79616
    10  H(1)               0.00120       5.35932       1.91234       1.78768
    11  H(1)               0.00071       3.16890       1.13074       1.05703
    12  H(1)              -0.00169      -7.53276      -2.68788      -2.51266
    13  C(13)             -0.00246      -2.77059      -0.98862      -0.92417
    14  H(1)               0.00033       1.45532       0.51929       0.48544
    15  O(17)              0.06297     -38.16974     -13.61991     -12.73206
    16  O(17)              0.00491      -2.97559      -1.06176      -0.99255
    17  H(1)               0.00049       2.19689       0.78390       0.73280
    18  C(13)             -0.00147      -1.65249      -0.58965      -0.55121
    19  C(13)              0.00290       3.26077       1.16352       1.08768
    20  C(13)              0.00203       2.28742       0.81621       0.76300
    21  H(1)              -0.00005      -0.23532      -0.08397      -0.07849
    22  H(1)               0.00014       0.62702       0.22374       0.20915
    23  C(13)             -0.00233      -2.61920      -0.93460      -0.87367
    24  H(1)              -0.00004      -0.16764      -0.05982      -0.05592
    25  H(1)               0.00018       0.81555       0.29101       0.27204
    26  C(13)             -0.00015      -0.16938      -0.06044      -0.05650
    27  N(14)              0.07724      24.95796       8.90562       8.32508
    28  H(1)               0.00048       2.15725       0.76976       0.71958
    29  H(1)               0.00004       0.16548       0.05905       0.05520
    30  H(1)               0.00041       1.84819       0.65948       0.61649
    31  H(1)              -0.00123      -5.49277      -1.95996      -1.83219
    32  O(17)              0.00040      -0.24226      -0.08644      -0.08081
    33  O(17)             -0.00001       0.00693       0.00247       0.00231
    34  H(1)               0.00001       0.02327       0.00830       0.00776
    35  Cu(63)            -0.00507      -6.01679      -2.14694      -2.00699
    36  Cl(35)             0.04859      21.30623       7.60259       7.10699
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001292     -0.000179     -0.001113
     2   Atom        0.002280      0.003449     -0.005730
     3   Atom        0.003298     -0.002570     -0.000727
     4   Atom       -0.000562     -0.000399      0.000962
     5   Atom        0.000495      0.000220     -0.000715
     6   Atom        0.007581     -0.003209     -0.004372
     7   Atom        0.001583     -0.001542     -0.000040
     8   Atom        0.002499     -0.001312     -0.001187
     9   Atom        0.138538     -0.066151     -0.072387
    10   Atom        0.001458      0.001068     -0.002527
    11   Atom       -0.002702      0.008299     -0.005597
    12   Atom        0.006931     -0.013795      0.006863
    13   Atom        0.010538     -0.002590     -0.007949
    14   Atom        0.005073     -0.002095     -0.002978
    15   Atom       -0.047845      0.052923     -0.005078
    16   Atom        0.004728     -0.001597     -0.003131
    17   Atom        0.001200     -0.000443     -0.000757
    18   Atom        0.005869     -0.000937     -0.004932
    19   Atom        0.006012     -0.002910     -0.003103
    20   Atom        0.004843     -0.003042     -0.001801
    21   Atom        0.001526     -0.000501     -0.001025
    22   Atom        0.002263     -0.001195     -0.001068
    23   Atom        0.007107     -0.003342     -0.003766
    24   Atom        0.001439     -0.001695      0.000256
    25   Atom        0.001999     -0.000981     -0.001018
    26   Atom        0.000085      0.000186     -0.000271
    27   Atom        0.085154     -0.069597     -0.015557
    28   Atom        0.004605     -0.002578     -0.002028
    29   Atom        0.000760      0.002824     -0.003584
    30   Atom        0.007006     -0.002074     -0.004932
    31   Atom        0.000898     -0.008945      0.008047
    32   Atom       -0.008897      0.006231      0.002666
    33   Atom        0.000060      0.000357     -0.000417
    34   Atom        0.000402     -0.000146     -0.000257
    35   Atom        2.605575     -1.787697     -0.817879
    36   Atom       -0.164748     -0.139740      0.304489
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003290     -0.002603      0.002372
     2   Atom       -0.008081     -0.000127     -0.000412
     3   Atom       -0.001307     -0.003054      0.000688
     4   Atom       -0.002841     -0.003253      0.003572
     5   Atom       -0.001795     -0.001117      0.001081
     6   Atom        0.003375     -0.004018     -0.004288
     7   Atom       -0.000318     -0.002193      0.000083
     8   Atom       -0.000841     -0.001064      0.000158
     9   Atom       -0.058846      0.042710     -0.011173
    10   Atom       -0.003788      0.001007     -0.000892
    11   Atom       -0.005728     -0.000089      0.000016
    12   Atom       -0.003415      0.013767     -0.000511
    13   Atom        0.001417     -0.002827     -0.010344
    14   Atom        0.002710      0.000516     -0.000155
    15   Atom        0.080537     -0.059945     -0.096364
    16   Atom        0.003937     -0.004301     -0.004951
    17   Atom        0.001574     -0.001313     -0.000984
    18   Atom       -0.006849     -0.001057      0.000640
    19   Atom       -0.002016      0.002194     -0.000251
    20   Atom        0.000123      0.003350      0.000112
    21   Atom       -0.001540      0.001012     -0.000671
    22   Atom       -0.000854     -0.000201     -0.000008
    23   Atom        0.003902      0.005289      0.001911
    24   Atom        0.000025      0.002312     -0.000007
    25   Atom        0.000705      0.000945      0.000116
    26   Atom        0.004149      0.004723      0.004965
    27   Atom       -0.046890      0.104829     -0.029314
    28   Atom       -0.004311     -0.003913      0.001865
    29   Atom       -0.005201     -0.000036      0.000459
    30   Atom        0.005352      0.000392     -0.000461
    31   Atom       -0.005300      0.008699     -0.012633
    32   Atom        0.006297      0.005777      0.015388
    33   Atom        0.001746      0.001752      0.001827
    34   Atom        0.001273      0.001255      0.001001
    35   Atom       -0.895927      0.130139     -2.526006
    36   Atom        0.081660     -0.195054     -0.224323
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0031    -0.412    -0.147    -0.137 -0.1074 -0.7006  0.7055
     1 C(13)  Bbb    -0.0027    -0.357    -0.127    -0.119  0.7190  0.4353  0.5418
              Bcc     0.0057     0.769     0.274     0.257  0.6867 -0.5654 -0.4570
 
              Baa    -0.0059    -0.796    -0.284    -0.266  0.3386  0.3303  0.8810
     2 C(13)  Bbb    -0.0050    -0.676    -0.241    -0.225  0.6494  0.5955 -0.4729
              Bcc     0.0110     1.472     0.525     0.491 -0.6808  0.7323 -0.0129
 
              Baa    -0.0029    -0.383    -0.136    -0.128  0.1779  0.9821 -0.0621
     3 C(13)  Bbb    -0.0024    -0.318    -0.114    -0.106  0.4688 -0.0291  0.8828
              Bcc     0.0052     0.701     0.250     0.234  0.8652 -0.1862 -0.4656
 
              Baa    -0.0034    -1.814    -0.647    -0.605  0.3582  0.8354 -0.4170
     4 H(1)   Bbb    -0.0031    -1.676    -0.598    -0.559  0.7758 -0.0178  0.6307
              Bcc     0.0065     3.490     1.245     1.164 -0.5194  0.5494  0.6545
 
              Baa    -0.0015    -0.778    -0.278    -0.260  0.4816  0.7767 -0.4061
     5 H(1)   Bbb    -0.0014    -0.736    -0.263    -0.245  0.5650  0.0791  0.8213
              Bcc     0.0028     1.514     0.540     0.505  0.6699 -0.6249 -0.4008
 
              Baa    -0.0082    -1.096    -0.391    -0.366  0.0634  0.6276  0.7759
     6 C(13)  Bbb    -0.0022    -0.293    -0.105    -0.098 -0.4639  0.7069 -0.5339
              Bcc     0.0104     1.389     0.496     0.463  0.8836  0.3261 -0.3360
 
              Baa    -0.0017    -0.896    -0.320    -0.299  0.4449  0.6988  0.5602
     7 H(1)   Bbb    -0.0015    -0.774    -0.276    -0.258 -0.3605  0.7123 -0.6022
              Bcc     0.0031     1.670     0.596     0.557  0.8198 -0.0660 -0.5688
 
              Baa    -0.0015    -0.822    -0.293    -0.274  0.3126  0.7240  0.6150
     8 H(1)   Bbb    -0.0014    -0.754    -0.269    -0.252  0.0611 -0.6614  0.7475
              Bcc     0.0030     1.576     0.562     0.526  0.9479 -0.1961 -0.2510
 
              Baa    -0.0819    -3.159    -1.127    -1.054  0.2852  0.9427 -0.1733
     9 N(14)  Bbb    -0.0806    -3.110    -1.110    -1.037 -0.1302  0.2173  0.9674
              Bcc     0.1625     6.269     2.237     2.091  0.9496 -0.2534  0.1847
 
              Baa    -0.0028    -1.476    -0.527    -0.492 -0.2518 -0.0238  0.9675
    10 H(1)   Bbb    -0.0025    -1.345    -0.480    -0.449  0.6519  0.7347  0.1878
              Bcc     0.0053     2.821     1.007     0.941  0.7153 -0.6780  0.1695
 
              Baa    -0.0056    -2.993    -1.068    -0.998  0.1474  0.0595  0.9873
    11 H(1)   Bbb    -0.0051    -2.737    -0.977    -0.913  0.9081  0.3875 -0.1589
              Bcc     0.0107     5.730     2.045     1.911 -0.3920  0.9200  0.0031
 
              Baa    -0.0146    -7.769    -2.772    -2.591  0.2352  0.9635 -0.1281
    12 H(1)   Bbb    -0.0063    -3.376    -1.205    -1.126 -0.6639  0.2555  0.7028
              Bcc     0.0209    11.145     3.977     3.717  0.7099 -0.0802  0.6998
 
              Baa    -0.0160    -2.151    -0.767    -0.717  0.0522  0.6057  0.7940
    13 C(13)  Bbb     0.0042     0.558     0.199     0.186 -0.4030  0.7402 -0.5382
              Bcc     0.0119     1.592     0.568     0.531  0.9137  0.2919 -0.2827
 
              Baa    -0.0033    -1.767    -0.631    -0.590 -0.2575  0.6627  0.7032
    14 H(1)   Bbb    -0.0027    -1.436    -0.512    -0.479  0.1899 -0.6789  0.7093
              Bcc     0.0060     3.203     1.143     1.069  0.9474  0.3161  0.0490
 
              Baa    -0.0940     6.800     2.426     2.268  0.9087 -0.3331  0.2517
    15 O(17)  Bbb    -0.0767     5.551     1.981     1.852 -0.0029  0.5978  0.8017
              Bcc     0.1707   -12.350    -4.407    -4.120  0.4175  0.7292 -0.5422
 
              Baa    -0.0074     0.538     0.192     0.179  0.0794  0.6134  0.7858
    16 O(17)  Bbb    -0.0022     0.156     0.056     0.052 -0.6361  0.6381 -0.4339
              Bcc     0.0096    -0.694    -0.248    -0.231  0.7675  0.4654 -0.4408
 
              Baa    -0.0016    -0.852    -0.304    -0.284 -0.0327  0.6739  0.7381
    17 H(1)   Bbb    -0.0013    -0.688    -0.246    -0.230  0.6346 -0.5565  0.5362
              Bcc     0.0029     1.540     0.550     0.514  0.7721  0.4860 -0.4094
 
              Baa    -0.0052    -0.695    -0.248    -0.232  0.5307  0.8433  0.0846
    18 C(13)  Bbb    -0.0050    -0.675    -0.241    -0.225  0.0241 -0.1148  0.9931
              Bcc     0.0102     1.371     0.489     0.457  0.8472 -0.5250 -0.0813
 
              Baa    -0.0037    -0.498    -0.178    -0.166 -0.2847 -0.4542  0.8442
    19 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144  0.0727  0.8679  0.4915
              Bcc     0.0069     0.930     0.332     0.310  0.9559 -0.2013  0.2141
 
              Baa    -0.0032    -0.431    -0.154    -0.144 -0.3608 -0.3109  0.8793
    20 C(13)  Bbb    -0.0030    -0.406    -0.145    -0.135 -0.1344  0.9503  0.2808
              Bcc     0.0062     0.837     0.299     0.279  0.9229  0.0169  0.3847
 
              Baa    -0.0015    -0.792    -0.283    -0.264  0.0501  0.6150  0.7869
    21 H(1)   Bbb    -0.0013    -0.672    -0.240    -0.224  0.5493  0.6411 -0.5360
              Bcc     0.0027     1.464     0.522     0.488  0.8341 -0.4591  0.3057
 
              Baa    -0.0014    -0.749    -0.267    -0.250  0.2323  0.9590  0.1624
    22 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.0156 -0.1707  0.9852
              Bcc     0.0025     1.319     0.471     0.440  0.9725 -0.2263 -0.0546
 
              Baa    -0.0060    -0.802    -0.286    -0.268 -0.3119 -0.2101  0.9266
    23 C(13)  Bbb    -0.0046    -0.621    -0.221    -0.207 -0.3517  0.9315  0.0928
              Bcc     0.0106     1.423     0.508     0.475  0.8826  0.2969  0.3644
 
              Baa    -0.0017    -0.906    -0.323    -0.302 -0.0828  0.9914  0.1015
    24 H(1)   Bbb    -0.0015    -0.820    -0.293    -0.273 -0.6076 -0.1310  0.7833
              Bcc     0.0032     1.726     0.616     0.576  0.7899  0.0032  0.6133
 
              Baa    -0.0013    -0.706    -0.252    -0.236 -0.3266  0.3778  0.8664
    25 H(1)   Bbb    -0.0011    -0.584    -0.208    -0.195 -0.0767  0.9030 -0.4227
              Bcc     0.0024     1.290     0.460     0.430  0.9420  0.2045  0.2660
 
              Baa    -0.0052    -0.701    -0.250    -0.234 -0.3479 -0.4751  0.8082
    26 C(13)  Bbb    -0.0040    -0.537    -0.192    -0.179  0.7475 -0.6609 -0.0667
              Bcc     0.0092     1.238     0.442     0.413  0.5659  0.5809  0.5850
 
              Baa    -0.0827    -3.189    -1.138    -1.064  0.2591  0.9657  0.0170
    27 N(14)  Bbb    -0.0815    -3.142    -1.121    -1.048 -0.5042  0.1202  0.8552
              Bcc     0.1642     6.332     2.259     2.112  0.8238 -0.2302  0.5180
 
              Baa    -0.0046    -2.453    -0.875    -0.818  0.4127  0.9103 -0.0321
    28 H(1)   Bbb    -0.0038    -2.041    -0.728    -0.681  0.3614 -0.1313  0.9231
              Bcc     0.0084     4.494     1.604     1.499  0.8361 -0.3926 -0.3832
 
              Baa    -0.0038    -2.039    -0.727    -0.680 -0.4830 -0.4307  0.7624
    29 H(1)   Bbb    -0.0033    -1.754    -0.626    -0.585  0.6045  0.4659  0.6462
              Bcc     0.0071     3.792     1.353     1.265 -0.6335  0.7729  0.0354
 
              Baa    -0.0054    -2.858    -1.020    -0.953 -0.2546  0.5290  0.8095
    30 H(1)   Bbb    -0.0041    -2.203    -0.786    -0.735 -0.3338  0.7376 -0.5870
              Bcc     0.0095     5.061     1.806     1.688  0.9076  0.4197  0.0112
 
              Baa    -0.0157    -8.376    -2.989    -2.794  0.0446  0.8886  0.4564
    31 H(1)   Bbb    -0.0045    -2.374    -0.847    -0.792  0.8830  0.1787 -0.4340
              Bcc     0.0201    10.751     3.836     3.586  0.4672 -0.4224  0.7767
 
              Baa    -0.0113     0.817     0.292     0.273  0.8712  0.1075 -0.4789
    32 O(17)  Bbb    -0.0110     0.795     0.284     0.265 -0.4136  0.6862 -0.5984
              Bcc     0.0223    -1.612    -0.575    -0.538  0.2643  0.7195  0.6423
 
              Baa    -0.0020     0.147     0.052     0.049 -0.4306 -0.3285  0.8406
    33 O(17)  Bbb    -0.0015     0.111     0.040     0.037 -0.6954  0.7144 -0.0771
              Bcc     0.0036    -0.258    -0.092    -0.086  0.5753  0.6178  0.5361
 
              Baa    -0.0012    -0.655    -0.234    -0.219 -0.4922 -0.2040  0.8463
    34 H(1)   Bbb    -0.0012    -0.625    -0.223    -0.209 -0.5597  0.8188 -0.1281
              Bcc     0.0024     1.280     0.457     0.427  0.6667  0.5367  0.5172
 
              Baa    -3.9322  -556.724  -198.653  -185.703  0.0938  0.7751  0.6248
    35 Cu(63) Bbb     1.0013   141.771    50.587    47.290 -0.3705 -0.5553  0.7445
              Bcc     2.9308   414.953   148.066   138.413  0.9241 -0.3013  0.2351
 
              Baa    -0.2354   -12.319    -4.396    -4.109  0.9410 -0.2373  0.2414
    36 Cl(35) Bbb    -0.2333   -12.209    -4.356    -4.073  0.1195  0.9002  0.4188
              Bcc     0.4687    24.528     8.752     8.182 -0.3167 -0.3653  0.8754
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Feb 24 18:26:26 2022, MaxMem=  1073741824 cpu:         9.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Feb 24 18:27:44 2022, MaxMem=  1073741824 cpu:       240.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 18:27:45 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 19:01:37 2022, MaxMem=  1073741824 cpu:      6094.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.62266875D+00 1.62775584D+00-1.93672990D+00
 Polarizability= 2.28985918D+02 4.70485698D-01 1.94949072D+02
                -4.06741873D+00-3.06332445D+00 1.89598699D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011584    0.000000358   -0.000012730
      2        6          -0.000001500    0.000010601   -0.000000208
      3        6          -0.000007670   -0.000005000    0.000001455
      4        1           0.000000110    0.000000463   -0.000002683
      5        1          -0.000002320   -0.000001620   -0.000003146
      6        6           0.000000655    0.000009881   -0.000000370
      7        1           0.000004801   -0.000001539   -0.000004873
      8        1          -0.000000025   -0.000000269   -0.000008737
      9        7          -0.000000436   -0.000036267    0.000006126
     10        1           0.000000371    0.000001084   -0.000007070
     11        1          -0.000000314   -0.000001308   -0.000006059
     12        1          -0.000006874    0.000002871   -0.000004468
     13        6           0.000004891    0.000004361    0.000003377
     14        1           0.000000554   -0.000000097   -0.000004684
     15        8          -0.000009234   -0.000018246    0.000003828
     16        8          -0.000002533    0.000000376   -0.000007150
     17        1           0.000002504   -0.000000129   -0.000002098
     18        6          -0.000013196    0.000009649   -0.000000930
     19        6           0.000007580    0.000002238    0.000001543
     20        6           0.000002348   -0.000000535    0.000002726
     21        1           0.000000259    0.000000036    0.000008096
     22        1          -0.000001612    0.000001261    0.000008467
     23        6          -0.000001962    0.000005891    0.000018260
     24        1           0.000001461   -0.000003524    0.000004741
     25        1           0.000001844   -0.000000953    0.000004533
     26        6           0.000011646    0.000006355   -0.000013217
     27        7           0.000012230   -0.000044749    0.000018667
     28        1          -0.000001259    0.000001902    0.000004017
     29        1          -0.000000187    0.000001139    0.000003259
     30        1          -0.000003727    0.000001807   -0.000000263
     31        1          -0.000002981    0.000004322    0.000002738
     32        8          -0.000006138   -0.000003546    0.000008015
     33        8           0.000000527   -0.000004435    0.000002495
     34        1           0.000003259   -0.000000857    0.000000513
     35       29          -0.000001436    0.000053376   -0.000028875
     36       17          -0.000003222    0.000005103    0.000004706
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053376 RMS     0.000009905
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Feb 24 19:01:38 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000034156 RMS     0.000004179
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41793D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00059   0.00105   0.00325   0.00406   0.00498
     Eigenvalues ---    0.00589   0.00640   0.00970   0.01295   0.01374
     Eigenvalues ---    0.01438   0.01773   0.01822   0.01889   0.01983
     Eigenvalues ---    0.02543   0.02926   0.03363   0.03559   0.03737
     Eigenvalues ---    0.03757   0.04169   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04416   0.04500   0.04512   0.04606   0.04620
     Eigenvalues ---    0.04806   0.04912   0.05020   0.05256   0.05449
     Eigenvalues ---    0.05500   0.05693   0.05809   0.06244   0.06441
     Eigenvalues ---    0.06502   0.06527   0.06553   0.06741   0.07028
     Eigenvalues ---    0.07171   0.07275   0.07566   0.08318   0.08781
     Eigenvalues ---    0.09083   0.09652   0.09698   0.10303   0.10449
     Eigenvalues ---    0.10772   0.12179   0.15518   0.17011   0.17355
     Eigenvalues ---    0.17745   0.19193   0.21321   0.22292   0.23518
     Eigenvalues ---    0.23794   0.24401   0.24898   0.25134   0.25530
     Eigenvalues ---    0.25837   0.25941   0.28613   0.30012   0.30197
     Eigenvalues ---    0.31159   0.32069   0.32328   0.34349   0.35458
     Eigenvalues ---    0.35707   0.35837   0.35884   0.36019   0.36031
     Eigenvalues ---    0.36241   0.36490   0.36523   0.36709   0.36717
     Eigenvalues ---    0.36828   0.37252   0.37271   0.41378   0.45605
     Eigenvalues ---    0.47527   0.50971   0.53038   0.55429   0.56056
     Eigenvalues ---    0.81555   0.91065
 RFO step:  Lambda=-1.38152001D-07 EMin= 5.91828666D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00063070 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 2.66D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86395   0.00000   0.00000   0.00000   0.00000   2.86395
    R2        2.88242   0.00000   0.00000   0.00005   0.00005   2.88247
    R3        2.05226   0.00000   0.00000  -0.00001  -0.00001   2.05224
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82467   0.00001   0.00000   0.00000   0.00000   2.82468
    R6        2.05184   0.00000   0.00000   0.00000   0.00000   2.05183
    R7        2.04481   0.00000   0.00000   0.00000   0.00000   2.04481
    R8        2.92445   0.00000   0.00000   0.00003   0.00003   2.92448
    R9        2.04896   0.00000   0.00000   0.00000   0.00000   2.04896
   R10        2.04912   0.00000   0.00000  -0.00001  -0.00001   2.04911
   R11        2.79902  -0.00001   0.00000  -0.00004  -0.00004   2.79898
   R12        2.85139   0.00000   0.00000  -0.00001  -0.00001   2.85138
   R13        2.05208   0.00000   0.00000   0.00000   0.00000   2.05208
   R14        1.90707   0.00000   0.00000   0.00000   0.00000   1.90707
   R15        3.84711  -0.00001   0.00000  -0.00017  -0.00017   3.84694
   R16        2.30616   0.00000   0.00000  -0.00002  -0.00002   2.30614
   R17        2.46200   0.00000   0.00000   0.00003   0.00003   2.46203
   R18        3.84570   0.00001   0.00000   0.00043   0.00043   3.84613
   R19        1.81561   0.00000   0.00000  -0.00001  -0.00001   1.81560
   R20        2.91494   0.00001   0.00000   0.00007   0.00007   2.91501
   R21        2.79731  -0.00001   0.00000  -0.00006  -0.00006   2.79725
   R22        2.04776   0.00000   0.00000   0.00000   0.00000   2.04776
   R23        2.04524   0.00000   0.00000   0.00000   0.00000   2.04523
   R24        2.92242   0.00000   0.00000  -0.00003  -0.00003   2.92240
   R25        2.04860   0.00000   0.00000  -0.00001  -0.00001   2.04860
   R26        2.04847   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88933   0.00000   0.00000  -0.00003  -0.00003   2.88930
   R28        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R29        2.04916   0.00000   0.00000   0.00000   0.00000   2.04916
   R30        2.84694   0.00000   0.00000   0.00002   0.00002   2.84696
   R31        2.78070   0.00001   0.00000   0.00004   0.00004   2.78074
   R32        2.05987   0.00000   0.00000   0.00000   0.00000   2.05987
   R33        2.28707   0.00001   0.00000   0.00005   0.00005   2.28712
   R34        2.48393   0.00000   0.00000  -0.00006  -0.00006   2.48387
   R35        1.91741   0.00000   0.00000   0.00000   0.00000   1.91740
   R36        3.80499   0.00001   0.00000   0.00007   0.00007   3.80506
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29870   0.00000   0.00000   0.00027   0.00027   4.29898
    A1        1.79624   0.00000   0.00000   0.00003   0.00003   1.79628
    A2        1.92497   0.00000   0.00000   0.00000   0.00000   1.92497
    A3        1.95392   0.00000   0.00000  -0.00003  -0.00003   1.95389
    A4        1.93996   0.00000   0.00000   0.00002   0.00002   1.93998
    A5        1.95856   0.00000   0.00000  -0.00005  -0.00005   1.95851
    A6        1.88985   0.00000   0.00000   0.00003   0.00003   1.88988
    A7        1.80974   0.00000   0.00000  -0.00003  -0.00003   1.80970
    A8        1.93841   0.00000   0.00000   0.00003   0.00003   1.93844
    A9        1.99078   0.00000   0.00000   0.00001   0.00001   1.99079
   A10        1.90589   0.00000   0.00000   0.00002   0.00002   1.90591
   A11        1.91564   0.00000   0.00000  -0.00004  -0.00004   1.91560
   A12        1.90060   0.00000   0.00000   0.00000   0.00000   1.90061
   A13        1.80911   0.00000   0.00000   0.00006   0.00006   1.80916
   A14        1.97469   0.00000   0.00000  -0.00007  -0.00007   1.97462
   A15        1.93227   0.00000   0.00000   0.00002   0.00002   1.93229
   A16        1.97112   0.00000   0.00000  -0.00005  -0.00005   1.97108
   A17        1.89375   0.00000   0.00000   0.00005   0.00005   1.89380
   A18        1.88171   0.00000   0.00000   0.00000   0.00000   1.88171
   A19        1.85319   0.00000   0.00000   0.00004   0.00004   1.85323
   A20        1.96772   0.00000   0.00000   0.00006   0.00006   1.96778
   A21        1.93912   0.00000   0.00000  -0.00005  -0.00005   1.93908
   A22        1.90081   0.00000   0.00000   0.00000   0.00000   1.90082
   A23        1.92965   0.00000   0.00000  -0.00001  -0.00001   1.92963
   A24        1.87371   0.00000   0.00000  -0.00004  -0.00004   1.87367
   A25        1.88377   0.00000   0.00000  -0.00003  -0.00003   1.88374
   A26        1.91052   0.00000   0.00000  -0.00001  -0.00001   1.91052
   A27        1.98085  -0.00001   0.00000  -0.00011  -0.00011   1.98074
   A28        1.91559   0.00000   0.00000   0.00001   0.00001   1.91560
   A29        1.95908   0.00001   0.00000   0.00012   0.00012   1.95920
   A30        1.81273   0.00000   0.00000   0.00002   0.00002   1.81275
   A31        2.12982   0.00000   0.00000   0.00002   0.00002   2.12984
   A32        2.08269   0.00000   0.00000  -0.00003  -0.00003   2.08266
   A33        2.07067   0.00000   0.00000   0.00001   0.00001   2.07068
   A34        2.00585   0.00000   0.00000  -0.00004  -0.00004   2.00581
   A35        1.98846   0.00000   0.00000  -0.00001  -0.00001   1.98845
   A36        1.83604   0.00000   0.00000   0.00004   0.00004   1.83609
   A37        1.94830   0.00000   0.00000  -0.00003  -0.00003   1.94828
   A38        1.98775   0.00000   0.00000  -0.00003  -0.00003   1.98772
   A39        1.87776   0.00000   0.00000   0.00003   0.00003   1.87779
   A40        1.91159   0.00000   0.00000  -0.00002  -0.00002   1.91157
   A41        1.89849   0.00000   0.00000   0.00001   0.00001   1.89850
   A42        1.84134   0.00000   0.00000   0.00001   0.00001   1.84134
   A43        1.94023   0.00000   0.00000   0.00004   0.00004   1.94027
   A44        1.92923   0.00000   0.00000  -0.00005  -0.00005   1.92918
   A45        1.92875   0.00000   0.00000   0.00004   0.00004   1.92879
   A46        1.94588   0.00000   0.00000  -0.00004  -0.00004   1.94584
   A47        1.87934   0.00000   0.00000   0.00001   0.00001   1.87935
   A48        1.79051   0.00000   0.00000  -0.00006  -0.00006   1.79046
   A49        1.93390   0.00000   0.00000   0.00000   0.00000   1.93390
   A50        1.95828   0.00000   0.00000  -0.00001  -0.00001   1.95828
   A51        1.93001   0.00000   0.00000  -0.00002  -0.00002   1.92998
   A52        1.96005   0.00000   0.00000   0.00007   0.00007   1.96012
   A53        1.89056   0.00000   0.00000   0.00002   0.00002   1.89058
   A54        2.11335   0.00000   0.00000   0.00007   0.00007   2.11342
   A55        1.82825   0.00000   0.00000  -0.00004  -0.00004   1.82821
   A56        1.91025   0.00000   0.00000   0.00004   0.00004   1.91029
   A57        1.89818   0.00000   0.00000  -0.00004  -0.00004   1.89814
   A58        1.83787   0.00000   0.00000  -0.00004  -0.00004   1.83783
   A59        1.86356   0.00000   0.00000   0.00001   0.00001   1.86358
   A60        2.10428  -0.00001   0.00000  -0.00009  -0.00009   2.10420
   A61        2.08188   0.00001   0.00000   0.00009   0.00009   2.08197
   A62        2.09591   0.00001   0.00000  -0.00001  -0.00001   2.09590
   A63        1.79752   0.00000   0.00000   0.00003   0.00003   1.79755
   A64        1.86735   0.00000   0.00000   0.00005   0.00005   1.86740
   A65        2.19302   0.00001   0.00000   0.00026   0.00026   2.19328
   A66        1.87520   0.00000   0.00000  -0.00002  -0.00002   1.87518
   A67        1.93130  -0.00001   0.00000  -0.00029  -0.00029   1.93101
   A68        1.78179   0.00000   0.00000  -0.00005  -0.00005   1.78174
   A69        1.97835   0.00000   0.00000   0.00003   0.00003   1.97839
   A70        1.42626   0.00000   0.00000  -0.00006  -0.00006   1.42620
   A71        1.65031   0.00000   0.00000  -0.00011  -0.00011   1.65020
   A72        1.55732   0.00000   0.00000  -0.00005  -0.00005   1.55728
   A73        2.77315  -0.00001   0.00000  -0.00044  -0.00044   2.77271
   A74        1.69051   0.00000   0.00000  -0.00007  -0.00007   1.69045
   A75        2.98358  -0.00001   0.00000  -0.00010  -0.00010   2.98347
   A76        2.99510   0.00003   0.00000   0.00089   0.00089   2.99599
    D1        0.68706   0.00000   0.00000   0.00003   0.00003   0.68709
    D2       -1.35781   0.00000   0.00000   0.00000   0.00000  -1.35781
    D3        2.76975   0.00000   0.00000  -0.00003  -0.00003   2.76972
    D4       -1.38383   0.00000   0.00000  -0.00001  -0.00001  -1.38384
    D5        2.85448   0.00000   0.00000  -0.00003  -0.00003   2.85445
    D6        0.69886   0.00000   0.00000  -0.00007  -0.00007   0.69879
    D7        2.79385   0.00000   0.00000  -0.00003  -0.00003   2.79382
    D8        0.74898   0.00000   0.00000  -0.00005  -0.00005   0.74892
    D9       -1.40664   0.00000   0.00000  -0.00009  -0.00009  -1.40674
   D10       -0.61751   0.00000   0.00000   0.00037   0.00037  -0.61715
   D11       -2.75871   0.00000   0.00000   0.00043   0.00043  -2.75828
   D12        1.41001   0.00000   0.00000   0.00046   0.00046   1.41047
   D13        1.44287   0.00000   0.00000   0.00039   0.00039   1.44326
   D14       -0.69833   0.00000   0.00000   0.00045   0.00045  -0.69788
   D15       -2.81280   0.00000   0.00000   0.00049   0.00049  -2.81231
   D16       -2.72112   0.00000   0.00000   0.00041   0.00041  -2.72072
   D17        1.42087   0.00000   0.00000   0.00047   0.00047   1.42133
   D18       -0.69360   0.00000   0.00000   0.00050   0.00050  -0.69310
   D19       -0.49506   0.00000   0.00000  -0.00044  -0.00044  -0.49550
   D20       -2.57928   0.00000   0.00000  -0.00044  -0.00044  -2.57972
   D21        1.68783   0.00000   0.00000  -0.00039  -0.00039   1.68744
   D22        1.57242   0.00000   0.00000  -0.00041  -0.00041   1.57201
   D23       -0.51180   0.00000   0.00000  -0.00041  -0.00041  -0.51221
   D24       -2.52788   0.00000   0.00000  -0.00036  -0.00036  -2.52824
   D25       -2.62849   0.00000   0.00000  -0.00042  -0.00042  -2.62890
   D26        1.57047   0.00000   0.00000  -0.00041  -0.00041   1.57006
   D27       -0.44560   0.00000   0.00000  -0.00036  -0.00036  -0.44597
   D28        0.32132   0.00000   0.00000  -0.00063  -0.00063   0.32069
   D29       -1.75869   0.00000   0.00000  -0.00070  -0.00070  -1.75938
   D30        2.42028   0.00000   0.00000  -0.00065  -0.00065   2.41963
   D31        2.46487   0.00000   0.00000  -0.00071  -0.00071   2.46417
   D32        0.38487   0.00000   0.00000  -0.00077  -0.00077   0.38410
   D33       -1.71935   0.00000   0.00000  -0.00072  -0.00072  -1.72007
   D34       -1.73320   0.00000   0.00000  -0.00070  -0.00070  -1.73391
   D35        2.46997   0.00000   0.00000  -0.00077  -0.00077   2.46921
   D36        0.36576   0.00000   0.00000  -0.00072  -0.00072   0.36504
   D37        0.10543   0.00000   0.00000   0.00067   0.00067   0.10610
   D38        2.18644   0.00000   0.00000   0.00065   0.00065   2.18709
   D39       -2.09036   0.00001   0.00000   0.00075   0.00075  -2.08961
   D40        2.22879   0.00000   0.00000   0.00077   0.00077   2.22956
   D41       -1.97338   0.00000   0.00000   0.00075   0.00075  -1.97263
   D42        0.03300   0.00001   0.00000   0.00085   0.00085   0.03385
   D43       -1.99967   0.00000   0.00000   0.00071   0.00071  -1.99896
   D44        0.08134   0.00000   0.00000   0.00069   0.00069   0.08203
   D45        2.08773   0.00001   0.00000   0.00079   0.00079   2.08852
   D46        1.97359   0.00000   0.00000   0.00017   0.00017   1.97376
   D47       -1.16429   0.00000   0.00000   0.00016   0.00016  -1.16413
   D48       -0.07854   0.00000   0.00000   0.00008   0.00008  -0.07846
   D49        3.06677   0.00000   0.00000   0.00007   0.00007   3.06684
   D50       -2.16832   0.00000   0.00000   0.00012   0.00012  -2.16820
   D51        0.97699   0.00000   0.00000   0.00011   0.00011   0.97710
   D52       -2.14048  -0.00001   0.00000  -0.00101  -0.00101  -2.14149
   D53        1.36614   0.00000   0.00000  -0.00059  -0.00059   1.36555
   D54        0.00139  -0.00001   0.00000  -0.00104  -0.00104   0.00034
   D55       -2.77517   0.00000   0.00000  -0.00063  -0.00063  -2.77580
   D56        2.06951   0.00000   0.00000  -0.00096  -0.00096   2.06856
   D57       -0.70704   0.00000   0.00000  -0.00054  -0.00054  -0.70758
   D58        0.08303  -0.00001   0.00000  -0.00099  -0.00099   0.08203
   D59       -3.06226  -0.00001   0.00000  -0.00098  -0.00098  -3.06324
   D60       -0.03007   0.00000   0.00000  -0.00004  -0.00004  -0.03011
   D61        3.11511   0.00000   0.00000  -0.00004  -0.00004   3.11507
   D62       -0.04554   0.00001   0.00000   0.00114   0.00114  -0.04440
   D63       -3.04064  -0.00002   0.00000   0.00025   0.00025  -3.04039
   D64        1.37048   0.00000   0.00000   0.00091   0.00091   1.37139
   D65        0.26729   0.00000   0.00000  -0.00055  -0.00055   0.26674
   D66       -1.82397   0.00000   0.00000  -0.00061  -0.00061  -1.82458
   D67        2.37312   0.00000   0.00000  -0.00062  -0.00062   2.37250
   D68       -1.76417   0.00000   0.00000  -0.00059  -0.00059  -1.76477
   D69        2.42775   0.00000   0.00000  -0.00066  -0.00066   2.42709
   D70        0.34166   0.00000   0.00000  -0.00067  -0.00067   0.34099
   D71        2.36067   0.00000   0.00000  -0.00056  -0.00056   2.36011
   D72        0.26941   0.00000   0.00000  -0.00063  -0.00063   0.26878
   D73       -1.81669   0.00000   0.00000  -0.00063  -0.00063  -1.81732
   D74       -0.64166   0.00000   0.00000   0.00032   0.00032  -0.64134
   D75        1.33207   0.00000   0.00000   0.00033   0.00033   1.33241
   D76       -2.86974   0.00000   0.00000   0.00050   0.00050  -2.86924
   D77        1.43756   0.00000   0.00000   0.00033   0.00033   1.43788
   D78       -2.87189   0.00000   0.00000   0.00034   0.00034  -2.87155
   D79       -0.79052   0.00000   0.00000   0.00051   0.00051  -0.79001
   D80       -2.78479   0.00000   0.00000   0.00034   0.00034  -2.78445
   D81       -0.81106   0.00000   0.00000   0.00035   0.00035  -0.81071
   D82        1.27031   0.00000   0.00000   0.00052   0.00052   1.27083
   D83        0.19325   0.00000   0.00000   0.00056   0.00056   0.19381
   D84       -1.86703   0.00000   0.00000   0.00062   0.00062  -1.86641
   D85        2.30054   0.00000   0.00000   0.00060   0.00060   2.30114
   D86        2.29206   0.00000   0.00000   0.00063   0.00063   2.29269
   D87        0.23178   0.00000   0.00000   0.00069   0.00069   0.23247
   D88       -1.88383   0.00000   0.00000   0.00067   0.00067  -1.88316
   D89       -1.90165   0.00000   0.00000   0.00064   0.00064  -1.90101
   D90        2.32125   0.00000   0.00000   0.00070   0.00070   2.32195
   D91        0.20563   0.00000   0.00000   0.00069   0.00069   0.20632
   D92       -2.74518   0.00000   0.00000  -0.00033  -0.00033  -2.74552
   D93       -0.59557   0.00000   0.00000  -0.00037  -0.00037  -0.59594
   D94        1.39711   0.00000   0.00000  -0.00036  -0.00036   1.39674
   D95       -0.68215   0.00000   0.00000  -0.00038  -0.00038  -0.68253
   D96        1.46746   0.00000   0.00000  -0.00042  -0.00042   1.46704
   D97       -2.82305   0.00000   0.00000  -0.00041  -0.00041  -2.82345
   D98        1.43193   0.00000   0.00000  -0.00033  -0.00033   1.43160
   D99       -2.70164   0.00000   0.00000  -0.00037  -0.00037  -2.70201
   D100      -0.70896   0.00000   0.00000  -0.00036  -0.00036  -0.70932
   D101       2.52818   0.00000   0.00000   0.00023   0.00023   2.52841
   D102      -0.66420   0.00000   0.00000   0.00018   0.00018  -0.66402
   D103       0.41200   0.00000   0.00000   0.00027   0.00027   0.41227
   D104      -2.78038   0.00000   0.00000   0.00022   0.00022  -2.78016
   D105      -1.58006   0.00000   0.00000   0.00029   0.00029  -1.57977
   D106       1.51074   0.00000   0.00000   0.00025   0.00025   1.51099
   D107       0.78003   0.00000   0.00000   0.00005   0.00005   0.78008
   D108      -1.18796   0.00000   0.00000  -0.00001  -0.00001  -1.18797
   D109      -3.11958   0.00001   0.00000   0.00020   0.00020  -3.11938
   D110       3.06274   0.00000   0.00000   0.00008   0.00008   3.06283
   D111       1.09476   0.00000   0.00000   0.00002   0.00002   1.09478
   D112      -0.83686   0.00000   0.00000   0.00023   0.00023  -0.83663
   D113      -1.24525   0.00000   0.00000   0.00002   0.00002  -1.24522
   D114       3.06995   0.00000   0.00000  -0.00004  -0.00004   3.06991
   D115       1.13833   0.00000   0.00000   0.00017   0.00017   1.13851
   D116       0.05613   0.00000   0.00000  -0.00002  -0.00002   0.05610
   D117      -3.13600   0.00000   0.00000  -0.00007  -0.00007  -3.13608
   D118      -1.73996   0.00000   0.00000   0.00035   0.00035  -1.73961
   D119       1.04788   0.00000   0.00000  -0.00015  -0.00015   1.04773
   D120       2.37075   0.00001   0.00000   0.00038   0.00038   2.37113
   D121      -1.12459   0.00000   0.00000  -0.00012  -0.00012  -1.12471
   D122       0.37934   0.00001   0.00000   0.00055   0.00055   0.37989
   D123      -3.11600   0.00000   0.00000   0.00005   0.00005  -3.11595
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.002659     0.001800     NO 
 RMS     Displacement     0.000631     0.001200     YES
 Predicted change in Energy=-6.907600D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 19:01:47 2022, MaxMem=  1073741824 cpu:        26.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.880186    1.695197   -0.836988
      2          6           0       -2.334015    1.747741    0.575738
      3          6           0       -3.762113    0.450852   -0.815595
      4          1           0       -2.068734    1.588187   -1.550774
      5          1           0       -3.438962    2.589268   -1.088894
      6          6           0       -3.003176   -0.518847    0.121775
      7          1           0       -3.936595    0.035310   -1.801751
      8          1           0       -4.727126    0.672301   -0.373429
      9          7           0       -2.060598    0.315059    0.902780
     10          1           0       -3.075865    2.136462    1.266737
     11          1           0       -1.424785    2.325764    0.676052
     12          1           0       -2.206412    0.161623    1.889508
     13          6           0       -2.220689   -1.565986   -0.631849
     14          1           0       -3.688868   -1.040335    0.782897
     15          8           0       -1.000760   -1.595858   -0.619588
     16          8           0       -2.860508   -2.466697   -1.322336
     17          1           0       -3.816888   -2.394097   -1.266161
     18          6           0        2.618258   -1.716841    0.570248
     19          6           0        3.968755   -1.510640   -0.146081
     20          6           0        3.819037   -0.191105   -0.938526
     21          1           0        4.185803   -2.334078   -0.816940
     22          1           0        4.776310   -1.451559    0.574634
     23          6           0        2.514859    0.383765   -0.385041
     24          1           0        3.727999   -0.388473   -2.003059
     25          1           0        4.660244    0.476004   -0.786233
     26          6           0        1.704088    1.376172   -1.177170
     27          7           0        1.677394   -0.792551   -0.101746
     28          1           0        2.671417   -1.428672    1.613503
     29          1           0        2.238644   -2.728408    0.507170
     30          1           0        2.709202    0.869280    0.571349
     31          1           0        1.433179   -1.213505   -0.992063
     32          8           0        0.495088    1.366674   -1.122025
     33          8           0        2.324152    2.292705   -1.886505
     34          1           0        3.279544    2.207148   -1.866627
     35         29           0       -0.121590   -0.229190    0.605835
     36         17           0        0.629451    0.720948    2.531567
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515538   0.000000
     3  C    1.525336   2.378485   0.000000
     4  H    1.086000   2.148926   2.168306   0.000000
     5  H    1.083997   2.167966   2.179895   1.758699   0.000000
     6  C    2.415853   2.406508   1.547568   2.847841   3.363928
     7  H    2.191345   3.339631   1.084261   2.441991   2.697871
     8  H    2.161571   2.790066   1.084343   3.048284   2.417854
     9  N    2.367129   1.494754   2.422067   2.764208   3.322451
    10  H    2.158393   1.085783   2.765561   3.041921   2.426081
    11  H    2.192052   1.082068   3.347149   2.432579   2.690981
    12  H    3.199938   2.063503   3.133918   3.726872   4.035285
    13  C    3.333517   3.528724   2.545071   3.288818   4.354218
    14  H    3.280416   3.106752   2.187277   3.870398   4.091464
    15  O    3.796123   3.792891   3.442748   3.485085   4.866247
    16  O    4.190145   4.652028   3.095443   4.137774   5.094299
    17  H    4.217100   4.769311   2.880928   4.358398   5.000818
    18  C    6.622326   6.043870   6.879578   6.114723   7.614805
    19  C    7.593598   7.131828   8.003875   6.930163   8.518945
    20  C    6.960462   6.626625   7.609274   6.181146   7.773779
    21  H    8.134104   7.817213   8.421710   7.419023   9.080217
    22  H    8.397421   7.796938   8.857572   7.785374   9.305177
    23  C    5.570513   5.127875   6.292079   4.880460   6.388086
    24  H    7.026344   6.925433   7.629962   6.141161   7.814600
    25  H    7.638526   7.238227   8.422446   6.862989   8.375836
    26  C    4.607935   4.417807   5.555745   3.797198   5.284918
    27  N    5.244140   4.796193   5.625288   4.669161   6.211945
    28  H    6.825230   6.018380   7.129056   6.448497   7.796379
    29  H    6.897642   6.399205   6.918561   6.435964   7.941052
    30  H    5.822955   5.119155   6.631487   5.277206   6.596566
    31  H    5.204778   5.041699   5.458231   4.519406   6.181280
    32  O    3.403182   3.321360   4.365363   2.608846   4.119780
    33  O    5.342624   5.296994   6.448402   4.461671   5.825600
    34  H    6.266141   6.139075   7.333088   5.393232   6.774158
    35  Cu   3.659898   2.967151   3.966904   3.427126   4.671271
    36  Cl   4.961237   3.696174   5.528316   4.969689   5.757633
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208690   0.000000
     8  H    2.153153   1.752370   0.000000
     9  N    1.481156   3.303348   2.977701   0.000000
    10  H    2.892558   3.817239   2.749650   2.116776   0.000000
    11  H    3.300053   4.206527   3.839375   2.120989   1.763748
    12  H    2.054934   4.078588   3.425738   1.009176   2.245837
    13  C    1.508885   2.622432   3.370302   2.432909   4.247832
    14  H    1.085912   2.810478   2.312616   2.121964   3.271378
    15  O    2.391493   3.560526   4.369319   2.663168   4.668457
    16  O    2.428977   2.765473   3.773327   3.650913   5.285712
    17  H    2.470841   2.490623   3.320889   3.889523   5.243153
    18  C    5.765140   7.187663   7.781593   5.111838   6.910577
    19  C    7.047214   8.223488   8.968571   6.386422   8.057548
    20  C    6.911891   7.806807   8.608234   6.181966   7.603974
    21  H    7.473798   8.518051   9.416757   6.999492   8.778340
    22  H    7.848276   9.152742   9.783911   7.069083   8.660806
    23  C    5.614292   6.614359   7.247740   4.753736   6.087406
    24  H    7.059790   7.678940   8.675833   6.515114   7.959863
    25  H    7.780887   8.667821   9.398492   6.931693   8.174300
    26  C    5.238004   5.831407   6.519351   4.430012   5.422054
    27  N    4.693891   5.923870   6.575521   4.025972   5.748506
    28  H    5.937511   7.581096   7.943578   5.092905   6.772125
    29  H    5.701523   7.148624   7.801425   5.282299   7.244854
    30  H    5.895785   7.105893   7.498692   4.813314   5.962911
    31  H    4.626492   5.572217   6.472119   4.258335   6.054414
    32  O    4.164143   4.677005   5.321096   3.425968   4.364683
    33  O    6.349680   6.655822   7.391591   5.560325   6.255199
    34  H    7.131435   7.536163   8.288073   6.306086   7.086197
    35  Cu   2.936282   4.518926   4.794018   2.035714   3.841984
    36  Cl   4.532126   6.332180   6.093790   3.170812   4.163273
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601331   0.000000
    13  C    4.182079   3.056481   0.000000
    14  H    4.058091   2.206120   2.105556   0.000000
    15  O    4.151818   3.292096   1.220357   3.082450   0.000000
    16  O    5.387257   4.201410   1.302851   2.674453   2.170456
    17  H    5.636616   4.368476   1.906822   2.459207   2.997636
    18  C    5.718396   5.342894   4.988307   6.346867   3.811513
    19  C    6.669646   6.713626   6.208724   7.728090   4.992749
    20  C    6.036486   6.665450   6.201825   7.749395   5.030456
    21  H    7.444585   7.376570   6.455026   8.139023   5.242551
    22  H    7.261683   7.286265   7.101176   8.477719   5.900977
    23  C    4.518637   5.245314   5.127168   6.471350   4.041471
    24  H    6.410609   7.118421   6.217206   7.949616   5.072763
    25  H    6.525907   7.376271   7.179192   8.629549   6.030534
    26  C    3.758458   5.115823   4.935336   6.226182   4.057099
    27  N    4.466808   4.467604   4.009272   5.444332   2.843584
    28  H    5.635022   5.137940   5.384530   6.426036   4.301107
    29  H    6.244509   5.479202   4.747024   6.169361   3.611923
    30  H    4.384308   5.138247   5.628679   6.680320   4.610754
    31  H    4.845306   4.841596   3.688462   5.423637   2.491784
    32  O    2.799794   4.221324   4.026936   5.189211   3.356576
    33  O    4.541180   6.271028   6.092556   7.375044   5.270772
    34  H    5.348832   6.956179   6.783346   8.131721   5.859945
    35  Cu   2.868978   2.479321   2.779407   3.662619   2.035284
    36  Cl   3.199727   2.960945   4.833276   4.980746   4.237328
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960776   0.000000
    18  C    5.844744   6.726231   0.000000
    19  C    6.995459   7.915258   1.542559   0.000000
    20  C    7.066961   7.954110   2.458890   1.546466   0.000000
    21  H    7.065657   8.015514   2.182308   1.084071   2.177529
    22  H    7.934103   8.838550   2.174301   1.084005   2.189696
    23  C    6.156153   6.970216   2.309938   2.399934   1.528954
    24  H    6.941961   7.841612   3.101289   2.183023   1.086496
    25  H    8.093738   8.962677   3.289121   2.198797   1.084369
    26  C    5.968605   6.686107   3.668229   3.811239   2.643164
    27  N    4.988502   5.840201   1.480241   2.401656   2.376673
    28  H    6.348136   7.163980   1.083628   2.187680   3.059650
    29  H    5.423738   6.318697   1.082291   2.214267   3.320480
    30  H    6.762873   7.524356   2.587721   2.786611   2.153107
    31  H    4.485010   5.388148   2.024494   2.689446   2.596244
    32  O    5.098518   5.723401   4.108492   4.614950   3.675457
    33  O    7.060516   7.750053   4.711538   4.494355   3.050025
    34  H    7.735717   8.478878   4.666192   4.154183   2.627554
    35  Cu   4.028145   4.674015   3.117874   4.351829   4.232616
    36  Cl   6.098643   6.625418   3.707417   4.827084   4.800712
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750433   0.000000
    23  C    3.219512   3.066521   0.000000
    24  H    2.324186   2.978860   2.164727   0.000000
    25  H    2.850017   2.362399   2.184522   1.759849   0.000000
    26  C    4.478239   4.528071   1.506549   2.809320   3.114802
    27  N    3.029839   3.239609   1.471503   2.825465   3.312876
    28  H    3.003362   2.347414   2.702520   3.908696   3.652664
    29  H    2.387507   2.841592   3.249300   3.740952   4.219632
    30  H    3.790673   3.107932   1.090035   3.040965   2.409203
    31  H    2.977128   3.699694   2.022319   2.639884   3.648390
    32  O    5.235458   5.399070   2.364050   3.782655   4.272537
    33  O    5.100670   5.107817   2.436148   3.028711   3.157265
    34  H    4.748250   4.646095   2.470742   2.637607   2.463826
    35  Cu   5.000848   5.048226   2.882432   4.653068   5.030018
    36  Cl   5.761364   5.074034   3.489277   5.603093   5.226383
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420869   0.000000
    28  H    4.073172   2.082021   0.000000
    29  H    4.468817   2.105546   1.760846   0.000000
    30  H    2.079546   2.068663   2.523509   3.628899   0.000000
    31  H    2.610379   1.014647   2.892837   2.278465   2.900084
    32  O    1.210294   2.664783   4.475878   4.739616   2.831469
    33  O    1.314408   3.622494   5.120478   5.563143   2.866260
    34  H    1.909957   3.831434   5.069547   5.574773   2.838821
    35  Cu   3.014862   2.013551   3.202349   3.438972   3.036645
    36  Cl   3.916490   3.212973   3.103761   4.311118   2.861786
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.748496   0.000000
    33  O    3.726575   2.188021   0.000000
    34  H    3.984318   3.002336   0.959422   0.000000
    35  Cu   2.437101   2.431579   4.307362   4.859684   0.000000
    36  Cl   4.099274   3.712647   4.986160   5.345642   2.274921
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.63D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.880253   -1.693939   -0.838843
      2          6           0        2.334143   -1.748133    0.573843
      3          6           0        3.762120   -0.449575   -0.816057
      4          1           0        2.068767   -1.586149   -1.552473
      5          1           0        3.439064   -2.587692   -1.091800
      6          6           0        3.003172    0.519009    0.122458
      7          1           0        3.936540   -0.032891   -1.801741
      8          1           0        4.727161   -0.671484   -0.374185
      9          7           0        2.060667   -0.315842    0.902543
     10          1           0        3.076040   -2.137611    1.264364
     11          1           0        1.424946   -2.326316    0.673530
     12          1           0        2.206514   -0.163532    1.889440
     13          6           0        2.220602    1.566973   -0.629930
     14          1           0        3.688865    1.039770    0.784151
     15          8           0        1.000672    1.596770   -0.617585
     16          8           0        2.860348    2.468509   -1.319408
     17          1           0        3.816734    2.395893   -1.263355
     18          6           0       -2.618303    1.716206    0.572536
     19          6           0       -3.968819    1.510761   -0.143974
     20          6           0       -3.819067    0.192144   -0.937941
     21          1           0       -4.185935    2.334958   -0.813878
     22          1           0       -4.776342    1.450811    0.576705
     23          6           0       -2.514838   -0.383296   -0.385170
     24          1           0       -3.728083    0.390740   -2.002250
     25          1           0       -4.660235   -0.475181   -0.786380
     26          6           0       -1.704050   -1.374752   -1.178472
     27          7           0       -1.677420    0.792735   -0.100557
     28          1           0       -2.671405    1.426835    1.615462
     29          1           0       -2.238742    2.727863    0.510605
     30          1           0       -2.709118   -0.869920    0.570669
     31          1           0       -1.433263    1.214724   -0.990400
     32          8           0       -0.495049   -1.365257   -1.123365
     33          8           0       -2.324097   -2.290500   -1.888834
     34          1           0       -3.279493   -2.205013   -1.868819
     35         29           0        0.121621    0.228651    0.606303
     36         17           0       -0.629294   -0.723736    2.530971
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133163      0.2435052      0.2353097
 Leave Link  202 at Thu Feb 24 19:01:47 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5386112503 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2498
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       7.33%
 GePol: Cavity surface area                          =    331.872 Ang**2
 GePol: Cavity volume                                =    367.821 Ang**3
 Leave Link  301 at Thu Feb 24 19:01:47 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 19:01:52 2022, MaxMem=  1073741824 cpu:        12.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 19:01:52 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-29692.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000646   -0.000008   -0.000022 Ang=  -0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Thu Feb 24 19:02:29 2022, MaxMem=  1073741824 cpu:       110.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18720012.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2498.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   1905    882.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    623.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.81D-12 for   2154   2127.
 E= -2902.32439831450    
 DIIS: error= 6.29D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32439831450     IErMin= 1 ErrMin= 6.29D-05
 ErrMax= 6.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=7.31D-05 MaxDP=1.07D-02              OVMax= 1.99D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.77D-05    CP:  1.00D+00
 E= -2902.32439994644     Delta-E=       -0.000001631938 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439994644     IErMin= 2 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-01 0.102D+01
 Coeff:     -0.247D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.82D-03 DE=-1.63D-06 OVMax= 4.62D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.35D-06    CP:  1.00D+00  1.15D+00
 E= -2902.32439999724     Delta-E=       -0.000000050799 Rises=F Damp=F
 DIIS: error= 3.97D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439999724     IErMin= 2 ErrMin= 3.71D-06
 ErrMax= 3.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 1.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-01 0.414D+00 0.602D+00
 Coeff:     -0.157D-01 0.414D+00 0.602D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=8.15D-05 DE=-5.08D-08 OVMax= 4.07D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00  1.16D+00  9.82D-01
 E= -2902.32440000941     Delta-E=       -0.000000012172 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32440000941     IErMin= 4 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 7.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-03-0.995D-01 0.287D+00 0.813D+00
 Coeff:     -0.432D-03-0.995D-01 0.287D+00 0.813D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.31D-07 MaxDP=8.65D-05 DE=-1.22D-08 OVMax= 1.51D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  1.00D+00  1.16D+00  1.04D+00  9.15D-01
 E= -2902.32440001313     Delta-E=       -0.000000003716 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32440001313     IErMin= 5 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-03-0.552D-01 0.989D-01 0.331D+00 0.625D+00
 Coeff:      0.338D-03-0.552D-01 0.989D-01 0.331D+00 0.625D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=3.91D-05 DE=-3.72D-09 OVMax= 8.72D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.00D+00  1.16D+00  1.08D+00  9.55D-01  9.13D-01
 E= -2902.32440001348     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32440001348     IErMin= 6 ErrMin= 4.23D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 8.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03 0.199D-02-0.203D-01-0.480D-01 0.174D+00 0.892D+00
 Coeff:      0.144D-03 0.199D-02-0.203D-01-0.480D-01 0.174D+00 0.892D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.60D-05 DE=-3.57D-10 OVMax= 1.20D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.00D+00  1.16D+00  1.09D+00  9.34D-01  1.12D+00
                    CP:  1.59D+00
 E= -2902.32440001399     Delta-E=       -0.000000000510 Rises=F Damp=F
 DIIS: error= 3.64D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32440001399     IErMin= 7 ErrMin= 3.64D-07
 ErrMax= 3.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 3.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03 0.393D-01-0.803D-01-0.256D+00-0.337D+00 0.538D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.143D-03 0.393D-01-0.803D-01-0.256D+00-0.337D+00 0.538D+00
 Coeff:      0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=1.71D-05 DE=-5.10D-10 OVMax= 1.97D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.41D-08    CP:  1.00D+00  1.16D+00  1.11D+00  9.54D-01  1.32D+00
                    CP:  2.88D+00  1.70D+00
 E= -2902.32440001462     Delta-E=       -0.000000000631 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32440001462     IErMin= 8 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-03 0.181D-01-0.186D-01-0.723D-01-0.362D+00-0.721D+00
 Coeff-Com:  0.521D+00 0.164D+01
 Coeff:     -0.244D-03 0.181D-01-0.186D-01-0.723D-01-0.362D+00-0.721D+00
 Coeff:      0.521D+00 0.164D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.17D-07 MaxDP=5.41D-05 DE=-6.31D-10 OVMax= 3.49D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  1.00D+00  1.16D+00  1.12D+00  9.44D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00
 E= -2902.32440001541     Delta-E=       -0.000000000782 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32440001541     IErMin= 9 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 1.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.972D-05-0.170D-01 0.415D-01 0.131D+00 0.583D-01-0.635D+00
 Coeff-Com: -0.454D+00 0.663D+00 0.121D+01
 Coeff:     -0.972D-05-0.170D-01 0.415D-01 0.131D+00 0.583D-01-0.635D+00
 Coeff:     -0.454D+00 0.663D+00 0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.58D-07 MaxDP=2.49D-05 DE=-7.82D-10 OVMax= 2.60D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.16D+00  1.14D+00  9.46D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2902.32440001563     Delta-E=       -0.000000000220 Rises=F Damp=F
 DIIS: error= 4.77D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32440001563     IErMin=10 ErrMin= 4.77D-08
 ErrMax= 4.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 4.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-04-0.119D-01 0.231D-01 0.775D-01 0.105D+00-0.133D+00
 Coeff-Com: -0.334D+00-0.444D-01 0.569D+00 0.748D+00
 Coeff:      0.481D-04-0.119D-01 0.231D-01 0.775D-01 0.105D+00-0.133D+00
 Coeff:     -0.334D+00-0.444D-01 0.569D+00 0.748D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.26D-08 MaxDP=6.82D-06 DE=-2.20D-10 OVMax= 5.85D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00  1.16D+00  1.15D+00  9.44D-01  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.31D+00
 E= -2902.32440001563     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32440001563     IErMin=11 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.628D-03-0.219D-03 0.143D-02 0.151D-01 0.582D-01
 Coeff-Com: -0.284D-01-0.895D-01-0.283D-01 0.178D+00 0.894D+00
 Coeff:      0.130D-04-0.628D-03-0.219D-03 0.143D-02 0.151D-01 0.582D-01
 Coeff:     -0.284D-01-0.895D-01-0.283D-01 0.178D+00 0.894D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=1.56D-06 DE=-2.73D-12 OVMax= 1.14D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.82D-09    CP:  1.00D+00  1.16D+00  1.15D+00  9.44D-01  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  1.36D+00
                    CP:  1.31D+00
 E= -2902.32440001576     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 2.16D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32440001576     IErMin=12 ErrMin= 2.16D-08
 ErrMax= 2.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-05 0.274D-02-0.598D-02-0.187D-01-0.205D-01 0.614D-01
 Coeff-Com:  0.668D-01-0.246D-01-0.156D+00-0.109D+00 0.371D+00 0.833D+00
 Coeff:     -0.676D-05 0.274D-02-0.598D-02-0.187D-01-0.205D-01 0.614D-01
 Coeff:      0.668D-01-0.246D-01-0.156D+00-0.109D+00 0.371D+00 0.833D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.06D-06 DE=-1.31D-10 OVMax= 6.53D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.97D-09    CP:  1.00D+00  1.16D+00  1.15D+00  9.45D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.38D+00
                    CP:  1.44D+00  1.57D+00
 E= -2902.32440001577     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32440001577     IErMin=13 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-13 BMatP= 9.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-05 0.591D-03-0.527D-03-0.250D-02-0.950D-02-0.191D-01
 Coeff-Com:  0.151D-01 0.443D-01-0.439D-02-0.924D-01-0.395D+00 0.890D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.688D-05 0.591D-03-0.527D-03-0.250D-02-0.950D-02-0.191D-01
 Coeff:      0.151D-01 0.443D-01-0.439D-02-0.924D-01-0.395D+00 0.890D-01
 Coeff:      0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=8.80D-07 DE=-1.00D-11 OVMax= 8.45D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.42D-09    CP:  1.00D+00  1.16D+00  1.15D+00  9.45D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.41D+00
                    CP:  1.57D+00  2.21D+00  2.02D+00
 E= -2902.32440001577     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32440001577     IErMin=14 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 5.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-05-0.305D-02 0.701D-02 0.214D-01 0.213D-01-0.813D-01
 Coeff-Com: -0.755D-01 0.489D-01 0.185D+00 0.935D-01-0.631D+00-0.954D+00
 Coeff-Com:  0.606D+00 0.176D+01
 Coeff:      0.498D-05-0.305D-02 0.701D-02 0.214D-01 0.213D-01-0.813D-01
 Coeff:     -0.755D-01 0.489D-01 0.185D+00 0.935D-01-0.631D+00-0.954D+00
 Coeff:      0.606D+00 0.176D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=1.53D-06 DE=-9.09D-13 OVMax= 1.58D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.42D-09    CP:  1.00D+00  1.16D+00  1.15D+00  9.44D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.45D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2902.32440001569     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 6.77D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2902.32440001577     IErMin=15 ErrMin= 6.77D-09
 ErrMax= 6.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-14 BMatP= 3.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-05-0.677D-03 0.114D-02 0.371D-02 0.829D-02-0.382D-02
 Coeff-Com: -0.991D-02-0.221D-01 0.258D-01 0.585D-01 0.127D+00-0.165D+00
 Coeff-Com: -0.603D+00 0.185D+00 0.140D+01
 Coeff:      0.422D-05-0.677D-03 0.114D-02 0.371D-02 0.829D-02-0.382D-02
 Coeff:     -0.991D-02-0.221D-01 0.258D-01 0.585D-01 0.127D+00-0.165D+00
 Coeff:     -0.603D+00 0.185D+00 0.140D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.23D-06 DE= 8.00D-11 OVMax= 1.03D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.16D-09    CP:  1.00D+00  1.16D+00  1.15D+00  9.43D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.47D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2902.32440001574     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 2.05D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2902.32440001577     IErMin=16 ErrMin= 2.05D-09
 ErrMax= 2.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 9.98D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-06 0.571D-03-0.141D-02-0.427D-02-0.285D-02 0.173D-01
 Coeff-Com:  0.184D-01-0.189D-01-0.383D-01-0.893D-02 0.183D+00 0.191D+00
 Coeff-Com: -0.289D+00-0.383D+00 0.337D+00 0.999D+00
 Coeff:     -0.169D-06 0.571D-03-0.141D-02-0.427D-02-0.285D-02 0.173D-01
 Coeff:      0.184D-01-0.189D-01-0.383D-01-0.893D-02 0.183D+00 0.191D+00
 Coeff:     -0.289D+00-0.383D+00 0.337D+00 0.999D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.97D-09 MaxDP=4.91D-07 DE=-4.73D-11 OVMax= 3.10D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32440002     A.U. after   16 cycles
            NFock= 16  Conv=0.40D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822012522D+03 PE=-1.122597246094D+04 EE= 3.249287437155D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 19:24:49 2022, MaxMem=  1073741824 cpu:      4133.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79140393D+02


 **** Warning!!: The largest beta MO coefficient is  0.80117534D+02

 Leave Link  801 at Thu Feb 24 19:24:49 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 19:24:53 2022, MaxMem=  1073741824 cpu:        12.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 19:24:54 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 20:12:19 2022, MaxMem=  1073741824 cpu:      8727.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.08D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.74D-05 6.94D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.38D-09 3.15D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.88D-13 2.26D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 5.76D-15 3.47D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 3.81D-15 3.59D-09.
      3 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 1.17D-14 7.24D-09.
      1 vectors produced by pass 12 Test12= 6.72D-14 1.00D-09 XBig12= 1.40D-15 2.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   810 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 23:43:20 2022, MaxMem=  1073741824 cpu:     38250.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Feb 24 23:44:40 2022, MaxMem=  1073741824 cpu:       240.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 23:44:40 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 25 00:18:52 2022, MaxMem=  1073741824 cpu:      6168.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.62195621D+00 1.63008411D+00-1.93571994D+00
 Polarizability= 2.28984537D+02 4.72853825D-01 1.94954039D+02
                -4.06502934D+00-3.06124184D+00 1.89596475D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000919   -0.000001519   -0.000005202
      2        6          -0.000000417    0.000000743   -0.000004264
      3        6           0.000000317    0.000001748   -0.000006859
      4        1           0.000000577   -0.000003970   -0.000003472
      5        1           0.000000824   -0.000000730   -0.000006503
      6        6          -0.000000302    0.000000016   -0.000004421
      7        1           0.000003073   -0.000003052   -0.000004799
      8        1          -0.000000686    0.000000217   -0.000006261
      9        7          -0.000003336    0.000001118   -0.000002135
     10        1          -0.000001763    0.000001420   -0.000006762
     11        1          -0.000001208    0.000000877   -0.000003552
     12        1          -0.000003483    0.000001702   -0.000003582
     13        6          -0.000000557   -0.000001478    0.000006054
     14        1           0.000000203    0.000000076   -0.000005897
     15        8          -0.000000376   -0.000002880    0.000002420
     16        8           0.000002208   -0.000000961   -0.000000681
     17        1           0.000000363    0.000001212   -0.000001412
     18        6          -0.000001662    0.000000023    0.000004015
     19        6           0.000001196   -0.000000699    0.000005911
     20        6           0.000000557   -0.000003924    0.000004881
     21        1           0.000000485   -0.000000633    0.000007096
     22        1          -0.000000959    0.000001188    0.000007129
     23        6          -0.000002900   -0.000004861    0.000001321
     24        1           0.000002443   -0.000002130    0.000005203
     25        1           0.000001939   -0.000001690    0.000005048
     26        6          -0.000000867    0.000000360   -0.000000176
     27        7           0.000000144    0.000001344    0.000003187
     28        1          -0.000002413    0.000000897    0.000004180
     29        1          -0.000001024    0.000001911    0.000005283
     30        1          -0.000000849    0.000002927    0.000004280
     31        1           0.000002500   -0.000000423    0.000001578
     32        8           0.000004092   -0.000002602   -0.000002052
     33        8           0.000002569   -0.000001081    0.000001459
     34        1           0.000002164    0.000006375    0.000002673
     35       29          -0.000001445    0.000006924   -0.000005769
     36       17          -0.000002328    0.000001555    0.000002080
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007129 RMS     0.000003155
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Feb 25 00:18:52 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000010502 RMS     0.000002134
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21341D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.41D-07 DEPred=-6.91D-08 R= 6.38D+00
 Trust test= 6.38D+00 RLast= 5.79D-03 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00059   0.00106   0.00327   0.00406   0.00497
     Eigenvalues ---    0.00581   0.00636   0.00971   0.01295   0.01371
     Eigenvalues ---    0.01438   0.01767   0.01819   0.01890   0.01985
     Eigenvalues ---    0.02543   0.02927   0.03363   0.03562   0.03732
     Eigenvalues ---    0.03763   0.04168   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04415   0.04500   0.04512   0.04606   0.04620
     Eigenvalues ---    0.04806   0.04911   0.05019   0.05255   0.05449
     Eigenvalues ---    0.05500   0.05691   0.05809   0.06244   0.06442
     Eigenvalues ---    0.06503   0.06528   0.06552   0.06741   0.07028
     Eigenvalues ---    0.07172   0.07276   0.07572   0.08320   0.08783
     Eigenvalues ---    0.09086   0.09653   0.09699   0.10304   0.10449
     Eigenvalues ---    0.10773   0.12179   0.15520   0.16996   0.17364
     Eigenvalues ---    0.17751   0.19196   0.21321   0.22292   0.23514
     Eigenvalues ---    0.23797   0.24386   0.24899   0.25133   0.25532
     Eigenvalues ---    0.25838   0.25941   0.28615   0.30023   0.30194
     Eigenvalues ---    0.31163   0.32073   0.32332   0.34352   0.35458
     Eigenvalues ---    0.35708   0.35838   0.35885   0.36019   0.36031
     Eigenvalues ---    0.36241   0.36491   0.36523   0.36709   0.36718
     Eigenvalues ---    0.36828   0.37252   0.37271   0.41409   0.45602
     Eigenvalues ---    0.47529   0.50972   0.53053   0.55432   0.56057
     Eigenvalues ---    0.81561   0.91053
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-4.85021122D-09.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.41D-07 SmlDif=  1.00D-05
 RMS Error=  0.1656837730D-04 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.67941    0.32059
 Iteration  1 RMS(Cart)=  0.00066493 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 2.79D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86395   0.00000   0.00000   0.00000   0.00000   2.86395
    R2        2.88247   0.00000  -0.00001   0.00002   0.00000   2.88247
    R3        2.05224   0.00000   0.00000  -0.00001  -0.00001   2.05224
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82468   0.00000   0.00000  -0.00003  -0.00003   2.82465
    R6        2.05183   0.00000   0.00000   0.00000   0.00000   2.05183
    R7        2.04481   0.00000   0.00000   0.00000   0.00000   2.04481
    R8        2.92448   0.00000  -0.00001   0.00004   0.00003   2.92451
    R9        2.04896   0.00000   0.00000   0.00000   0.00000   2.04896
   R10        2.04911   0.00000   0.00000   0.00000   0.00000   2.04911
   R11        2.79898   0.00000   0.00001  -0.00002  -0.00001   2.79897
   R12        2.85138  -0.00001   0.00000  -0.00003  -0.00003   2.85135
   R13        2.05208   0.00000   0.00000  -0.00001  -0.00001   2.05207
   R14        1.90707   0.00000   0.00000   0.00000   0.00000   1.90707
   R15        3.84694   0.00000   0.00005  -0.00004   0.00001   3.84695
   R16        2.30614   0.00000   0.00001  -0.00001   0.00000   2.30614
   R17        2.46203   0.00000  -0.00001   0.00001   0.00000   2.46203
   R18        3.84613   0.00000  -0.00014   0.00015   0.00001   3.84614
   R19        1.81560   0.00000   0.00000   0.00000   0.00000   1.81560
   R20        2.91501   0.00000  -0.00002   0.00002  -0.00001   2.91501
   R21        2.79725   0.00000   0.00002  -0.00002   0.00000   2.79725
   R22        2.04776   0.00000   0.00000   0.00000   0.00000   2.04776
   R23        2.04523   0.00000   0.00000   0.00000   0.00000   2.04523
   R24        2.92240   0.00000   0.00001   0.00000   0.00001   2.92240
   R25        2.04860   0.00000   0.00000   0.00000   0.00000   2.04860
   R26        2.04847   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88930   0.00000   0.00001   0.00000   0.00001   2.88932
   R28        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R29        2.04916   0.00000   0.00000   0.00000   0.00000   2.04916
   R30        2.84696   0.00000  -0.00001   0.00000  -0.00001   2.84695
   R31        2.78074   0.00000  -0.00001   0.00000  -0.00001   2.78073
   R32        2.05987   0.00000   0.00000   0.00000   0.00000   2.05987
   R33        2.28712   0.00000  -0.00002   0.00002   0.00000   2.28713
   R34        2.48387   0.00001   0.00002  -0.00002   0.00000   2.48387
   R35        1.91740   0.00000   0.00000   0.00000   0.00000   1.91741
   R36        3.80506   0.00000  -0.00002   0.00002   0.00000   3.80506
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29898   0.00000  -0.00009   0.00012   0.00004   4.29901
    A1        1.79628   0.00000  -0.00001   0.00002   0.00001   1.79629
    A2        1.92497   0.00000   0.00000  -0.00001  -0.00001   1.92496
    A3        1.95389   0.00000   0.00001   0.00000   0.00001   1.95390
    A4        1.93998   0.00000   0.00000  -0.00002  -0.00002   1.93995
    A5        1.95851   0.00000   0.00002  -0.00001   0.00000   1.95851
    A6        1.88988   0.00000  -0.00001   0.00003   0.00002   1.88989
    A7        1.80970   0.00000   0.00001  -0.00004  -0.00003   1.80967
    A8        1.93844   0.00000  -0.00001   0.00001   0.00000   1.93844
    A9        1.99079   0.00000   0.00000   0.00001   0.00001   1.99080
   A10        1.90591   0.00000  -0.00001   0.00002   0.00001   1.90593
   A11        1.91560   0.00000   0.00001  -0.00001   0.00000   1.91560
   A12        1.90061   0.00000   0.00000   0.00001   0.00001   1.90061
   A13        1.80916   0.00000  -0.00002   0.00002   0.00000   1.80917
   A14        1.97462   0.00000   0.00002  -0.00003   0.00000   1.97461
   A15        1.93229   0.00000  -0.00001   0.00002   0.00002   1.93231
   A16        1.97108   0.00000   0.00001  -0.00005  -0.00003   1.97104
   A17        1.89380   0.00000  -0.00001   0.00002   0.00001   1.89381
   A18        1.88171   0.00000   0.00000   0.00001   0.00001   1.88172
   A19        1.85323   0.00000  -0.00001   0.00002   0.00001   1.85323
   A20        1.96778   0.00000  -0.00002   0.00000  -0.00002   1.96777
   A21        1.93908   0.00000   0.00002  -0.00003  -0.00001   1.93906
   A22        1.90082   0.00000   0.00000   0.00001   0.00001   1.90082
   A23        1.92963   0.00000   0.00000   0.00001   0.00002   1.92965
   A24        1.87367   0.00000   0.00001  -0.00002   0.00000   1.87367
   A25        1.88374   0.00000   0.00001  -0.00003  -0.00002   1.88371
   A26        1.91052   0.00000   0.00000   0.00003   0.00003   1.91055
   A27        1.98074   0.00000   0.00004  -0.00004   0.00000   1.98074
   A28        1.91560   0.00000   0.00000   0.00001   0.00001   1.91561
   A29        1.95920   0.00000  -0.00004   0.00002  -0.00002   1.95918
   A30        1.81275   0.00000  -0.00001   0.00001   0.00001   1.81276
   A31        2.12984   0.00000  -0.00001   0.00002   0.00002   2.12986
   A32        2.08266   0.00000   0.00001  -0.00003  -0.00002   2.08264
   A33        2.07068   0.00000   0.00000   0.00001   0.00001   2.07068
   A34        2.00581   0.00000   0.00001  -0.00004  -0.00002   2.00579
   A35        1.98845   0.00000   0.00000  -0.00003  -0.00002   1.98843
   A36        1.83609   0.00000  -0.00001   0.00000  -0.00001   1.83607
   A37        1.94828   0.00000   0.00001  -0.00001   0.00000   1.94828
   A38        1.98772   0.00000   0.00001  -0.00001   0.00000   1.98772
   A39        1.87779   0.00000  -0.00001   0.00002   0.00001   1.87780
   A40        1.91157   0.00000   0.00001   0.00000   0.00001   1.91157
   A41        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A42        1.84134   0.00000   0.00000   0.00000   0.00000   1.84134
   A43        1.94027   0.00000  -0.00001   0.00000  -0.00001   1.94025
   A44        1.92918   0.00000   0.00002  -0.00001   0.00001   1.92918
   A45        1.92879   0.00000  -0.00001   0.00000  -0.00001   1.92878
   A46        1.94584   0.00000   0.00001   0.00000   0.00001   1.94585
   A47        1.87935   0.00000   0.00000   0.00000   0.00000   1.87935
   A48        1.79046   0.00000   0.00002  -0.00001   0.00001   1.79047
   A49        1.93390   0.00000   0.00000   0.00000   0.00000   1.93390
   A50        1.95828   0.00000   0.00000   0.00000   0.00000   1.95828
   A51        1.92998   0.00000   0.00001  -0.00001   0.00000   1.92998
   A52        1.96012   0.00000  -0.00002   0.00001  -0.00001   1.96011
   A53        1.89058   0.00000   0.00000   0.00000   0.00000   1.89058
   A54        2.11342   0.00000  -0.00002   0.00000  -0.00002   2.11340
   A55        1.82821   0.00000   0.00001   0.00000   0.00001   1.82822
   A56        1.91029   0.00000  -0.00001   0.00002   0.00001   1.91030
   A57        1.89814   0.00000   0.00001  -0.00004  -0.00003   1.89811
   A58        1.83783   0.00000   0.00001   0.00001   0.00002   1.83785
   A59        1.86358   0.00000   0.00000   0.00001   0.00001   1.86358
   A60        2.10420  -0.00001   0.00003  -0.00003   0.00000   2.10419
   A61        2.08197   0.00001  -0.00003   0.00004   0.00001   2.08198
   A62        2.09590   0.00000   0.00000   0.00000   0.00000   2.09590
   A63        1.79755   0.00000  -0.00001   0.00002   0.00000   1.79755
   A64        1.86740   0.00000  -0.00002  -0.00001  -0.00002   1.86738
   A65        2.19328   0.00000  -0.00008   0.00013   0.00004   2.19332
   A66        1.87518   0.00000   0.00001  -0.00001  -0.00001   1.87517
   A67        1.93101   0.00000   0.00009  -0.00008   0.00002   1.93102
   A68        1.78174   0.00000   0.00002  -0.00006  -0.00004   1.78170
   A69        1.97839   0.00001  -0.00001   0.00002   0.00001   1.97840
   A70        1.42620   0.00000   0.00002  -0.00001   0.00001   1.42621
   A71        1.65020   0.00000   0.00004   0.00000   0.00004   1.65024
   A72        1.55728   0.00000   0.00002   0.00001   0.00002   1.55730
   A73        2.77271   0.00000   0.00014  -0.00076  -0.00062   2.77209
   A74        1.69045   0.00000   0.00002   0.00003   0.00005   1.69050
   A75        2.98347   0.00000   0.00003   0.00000   0.00003   2.98351
   A76        2.99599   0.00000  -0.00029   0.00008  -0.00020   2.99579
    D1        0.68709   0.00000  -0.00001   0.00010   0.00009   0.68718
    D2       -1.35781   0.00000   0.00000   0.00010   0.00010  -1.35771
    D3        2.76972   0.00000   0.00001   0.00007   0.00008   2.76980
    D4       -1.38384   0.00000   0.00000   0.00012   0.00012  -1.38371
    D5        2.85445   0.00000   0.00001   0.00012   0.00013   2.85458
    D6        0.69879   0.00000   0.00002   0.00009   0.00011   0.69890
    D7        2.79382   0.00000   0.00001   0.00010   0.00011   2.79393
    D8        0.74892   0.00000   0.00002   0.00009   0.00011   0.74903
    D9       -1.40674   0.00000   0.00003   0.00006   0.00009  -1.40664
   D10       -0.61715   0.00000  -0.00012   0.00022   0.00011  -0.61704
   D11       -2.75828   0.00000  -0.00014   0.00028   0.00015  -2.75814
   D12        1.41047   0.00000  -0.00015   0.00028   0.00013   1.41060
   D13        1.44326   0.00000  -0.00013   0.00022   0.00009   1.44335
   D14       -0.69788   0.00000  -0.00014   0.00028   0.00013  -0.69775
   D15       -2.81231   0.00000  -0.00016   0.00027   0.00011  -2.81220
   D16       -2.72072   0.00000  -0.00013   0.00022   0.00009  -2.72062
   D17        1.42133   0.00000  -0.00015   0.00028   0.00014   1.42147
   D18       -0.69310   0.00000  -0.00016   0.00028   0.00012  -0.69298
   D19       -0.49550   0.00000   0.00014  -0.00040  -0.00026  -0.49576
   D20       -2.57972   0.00000   0.00014  -0.00042  -0.00028  -2.57999
   D21        1.68744   0.00000   0.00013  -0.00043  -0.00030   1.68714
   D22        1.57201   0.00000   0.00013  -0.00041  -0.00027   1.57173
   D23       -0.51221   0.00000   0.00013  -0.00042  -0.00029  -0.51250
   D24       -2.52824   0.00000   0.00012  -0.00043  -0.00032  -2.52856
   D25       -2.62890   0.00000   0.00013  -0.00039  -0.00026  -2.62916
   D26        1.57006   0.00000   0.00013  -0.00040  -0.00027   1.56979
   D27       -0.44597   0.00000   0.00012  -0.00042  -0.00030  -0.44627
   D28        0.32069   0.00000   0.00020  -0.00047  -0.00026   0.32042
   D29       -1.75938   0.00000   0.00022  -0.00049  -0.00027  -1.75965
   D30        2.41963   0.00000   0.00021  -0.00046  -0.00025   2.41938
   D31        2.46417   0.00000   0.00023  -0.00051  -0.00029   2.46388
   D32        0.38410   0.00000   0.00025  -0.00054  -0.00029   0.38381
   D33       -1.72007   0.00000   0.00023  -0.00050  -0.00027  -1.72034
   D34       -1.73391   0.00000   0.00023  -0.00052  -0.00029  -1.73420
   D35        2.46921   0.00000   0.00025  -0.00054  -0.00029   2.46891
   D36        0.36504   0.00000   0.00023  -0.00050  -0.00027   0.36476
   D37        0.10610   0.00000  -0.00021   0.00054   0.00033   0.10642
   D38        2.18709   0.00000  -0.00021   0.00056   0.00035   2.18744
   D39       -2.08961   0.00000  -0.00024   0.00060   0.00036  -2.08925
   D40        2.22956   0.00000  -0.00025   0.00056   0.00032   2.22987
   D41       -1.97263   0.00000  -0.00024   0.00058   0.00034  -1.97229
   D42        0.03385   0.00000  -0.00027   0.00062   0.00035   0.03420
   D43       -1.99896   0.00000  -0.00023   0.00055   0.00033  -1.99863
   D44        0.08203   0.00000  -0.00022   0.00058   0.00035   0.08239
   D45        2.08852   0.00000  -0.00025   0.00061   0.00036   2.08888
   D46        1.97376   0.00000  -0.00005  -0.00019  -0.00024   1.97352
   D47       -1.16413   0.00000  -0.00005  -0.00014  -0.00019  -1.16432
   D48       -0.07846   0.00000  -0.00003  -0.00022  -0.00025  -0.07870
   D49        3.06684   0.00000  -0.00002  -0.00017  -0.00019   3.06665
   D50       -2.16820   0.00000  -0.00004  -0.00023  -0.00027  -2.16847
   D51        0.97710   0.00000  -0.00004  -0.00018  -0.00022   0.97688
   D52       -2.14149   0.00000   0.00032  -0.00056  -0.00024  -2.14173
   D53        1.36555   0.00000   0.00019   0.00021   0.00040   1.36596
   D54        0.00034   0.00000   0.00033  -0.00062  -0.00028   0.00006
   D55       -2.77580   0.00000   0.00020   0.00016   0.00036  -2.77544
   D56        2.06856   0.00000   0.00031  -0.00058  -0.00028   2.06828
   D57       -0.70758   0.00000   0.00017   0.00019   0.00036  -0.70722
   D58        0.08203   0.00000   0.00032  -0.00031   0.00001   0.08204
   D59       -3.06324   0.00000   0.00032  -0.00036  -0.00004  -3.06328
   D60       -0.03011   0.00000   0.00001  -0.00002  -0.00001  -0.03011
   D61        3.11507   0.00000   0.00001   0.00003   0.00004   3.11511
   D62       -0.04440   0.00000  -0.00036   0.00052   0.00016  -0.04424
   D63       -3.04039   0.00000  -0.00008   0.00044   0.00036  -3.04003
   D64        1.37139   0.00000  -0.00029   0.00093   0.00064   1.37203
   D65        0.26674   0.00000   0.00018  -0.00005   0.00013   0.26687
   D66       -1.82458   0.00000   0.00020  -0.00005   0.00015  -1.82443
   D67        2.37250   0.00000   0.00020  -0.00005   0.00015   2.37265
   D68       -1.76477   0.00000   0.00019  -0.00006   0.00013  -1.76464
   D69        2.42709   0.00000   0.00021  -0.00007   0.00015   2.42724
   D70        0.34099   0.00000   0.00021  -0.00007   0.00015   0.34114
   D71        2.36011   0.00000   0.00018  -0.00005   0.00013   2.36024
   D72        0.26878   0.00000   0.00020  -0.00006   0.00014   0.26893
   D73       -1.81732   0.00000   0.00020  -0.00006   0.00015  -1.81717
   D74       -0.64134   0.00000  -0.00010   0.00003  -0.00007  -0.64141
   D75        1.33241   0.00000  -0.00011   0.00002  -0.00008   1.33232
   D76       -2.86924   0.00000  -0.00016   0.00003  -0.00013  -2.86937
   D77        1.43788   0.00000  -0.00011   0.00004  -0.00007   1.43782
   D78       -2.87155   0.00000  -0.00011   0.00003  -0.00008  -2.87164
   D79       -0.79001   0.00000  -0.00016   0.00003  -0.00013  -0.79015
   D80       -2.78445   0.00000  -0.00011   0.00005  -0.00006  -2.78451
   D81       -0.81071   0.00000  -0.00011   0.00004  -0.00008  -0.81078
   D82        1.27083   0.00000  -0.00017   0.00004  -0.00012   1.27071
   D83        0.19381   0.00000  -0.00018   0.00004  -0.00014   0.19367
   D84       -1.86641   0.00000  -0.00020   0.00005  -0.00015  -1.86656
   D85        2.30114   0.00000  -0.00019   0.00005  -0.00015   2.30099
   D86        2.29269   0.00000  -0.00020   0.00004  -0.00016   2.29253
   D87        0.23247   0.00000  -0.00022   0.00005  -0.00017   0.23230
   D88       -1.88316   0.00000  -0.00022   0.00005  -0.00017  -1.88333
   D89       -1.90101   0.00000  -0.00021   0.00004  -0.00016  -1.90118
   D90        2.32195   0.00000  -0.00022   0.00005  -0.00017   2.32178
   D91        0.20632   0.00000  -0.00022   0.00005  -0.00017   0.20615
   D92       -2.74552   0.00000   0.00011   0.00004   0.00015  -2.74537
   D93       -0.59594   0.00000   0.00012  -0.00001   0.00011  -0.59584
   D94        1.39674   0.00000   0.00012   0.00001   0.00012   1.39687
   D95       -0.68253   0.00000   0.00012   0.00004   0.00016  -0.68237
   D96        1.46704   0.00000   0.00013  -0.00002   0.00012   1.46716
   D97       -2.82345   0.00000   0.00013   0.00000   0.00013  -2.82332
   D98        1.43160   0.00000   0.00010   0.00004   0.00014   1.43175
   D99       -2.70201   0.00000   0.00012  -0.00001   0.00010  -2.70191
   D100      -0.70932   0.00000   0.00011   0.00001   0.00012  -0.70920
   D101       2.52841   0.00000  -0.00007  -0.00027  -0.00035   2.52806
   D102      -0.66402  -0.00001  -0.00006  -0.00028  -0.00034  -0.66436
   D103       0.41227   0.00000  -0.00009  -0.00024  -0.00032   0.41195
   D104      -2.78016  -0.00001  -0.00007  -0.00024  -0.00031  -2.78048
   D105      -1.57977   0.00000  -0.00009  -0.00023  -0.00033  -1.58009
   D106       1.51099   0.00000  -0.00008  -0.00024  -0.00032   1.51067
   D107       0.78008   0.00000  -0.00002  -0.00001  -0.00002   0.78005
   D108      -1.18797   0.00000   0.00000   0.00000   0.00000  -1.18797
   D109      -3.11938   0.00000  -0.00006   0.00011   0.00005  -3.11933
   D110       3.06283   0.00000  -0.00003  -0.00003  -0.00006   3.06277
   D111       1.09478   0.00000  -0.00001  -0.00003  -0.00003   1.09474
   D112      -0.83663   0.00000  -0.00007   0.00009   0.00001  -0.83661
   D113      -1.24522   0.00000  -0.00001  -0.00004  -0.00004  -1.24527
   D114       3.06991   0.00000   0.00001  -0.00003  -0.00002   3.06989
   D115       1.13851   0.00000  -0.00005   0.00008   0.00003   1.13853
   D116       0.05610   0.00000   0.00001  -0.00005  -0.00005   0.05606
   D117      -3.13608  -0.00001   0.00002  -0.00006  -0.00004  -3.13612
   D118      -1.73961   0.00001  -0.00011   0.00114   0.00103  -1.73859
   D119       1.04773   0.00000   0.00005   0.00035   0.00040   1.04814
   D120       2.37113   0.00001  -0.00012   0.00108   0.00096   2.37209
   D121      -1.12471   0.00000   0.00004   0.00030   0.00034  -1.12437
   D122       0.37989   0.00001  -0.00018   0.00116   0.00099   0.38088
   D123      -3.11595   0.00000  -0.00002   0.00038   0.00036  -3.11559
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002791     0.001800     NO 
 RMS     Displacement     0.000665     0.001200     YES
 Predicted change in Energy=-2.913924D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Feb 25 00:18:58 2022, MaxMem=  1073741824 cpu:        15.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879909    1.694901   -0.837568
      2          6           0       -2.334050    1.747919    0.575258
      3          6           0       -3.761859    0.450573   -0.815958
      4          1           0       -2.068299    1.587609   -1.551127
      5          1           0       -3.438611    2.588894   -1.089912
      6          6           0       -3.003222   -0.518780    0.122043
      7          1           0       -3.936001    0.034622   -1.802001
      8          1           0       -4.727020    0.672197   -0.374204
      9          7           0       -2.060612    0.315360    0.902753
     10          1           0       -3.076083    2.136793    1.265976
     11          1           0       -1.424878    2.326029    0.675602
     12          1           0       -2.206368    0.162218    1.889537
     13          6           0       -2.220827   -1.566433   -0.630930
     14          1           0       -3.689111   -1.039806    0.783317
     15          8           0       -1.000898   -1.596384   -0.618703
     16          8           0       -2.860744   -2.467502   -1.320859
     17          1           0       -3.817115   -2.394756   -1.264698
     18          6           0        2.618000   -1.717112    0.569622
     19          6           0        3.968468   -1.510923   -0.146757
     20          6           0        3.819022   -0.190950   -0.938531
     21          1           0        4.185193   -2.334083   -0.818061
     22          1           0        4.776131   -1.452440    0.573886
     23          6           0        2.514951    0.383915   -0.384773
     24          1           0        3.727964   -0.387754   -2.003165
     25          1           0        4.660358    0.475915   -0.785886
     26          6           0        1.704326    1.376743   -1.176514
     27          7           0        1.677283   -0.792360   -0.101938
     28          1           0        2.671318   -1.429358    1.612985
     29          1           0        2.238166   -2.728574    0.506187
     30          1           0        2.709392    0.869020    0.571805
     31          1           0        1.432975   -1.212901   -0.992425
     32          8           0        0.495314    1.367189   -1.121615
     33          8           0        2.324510    2.293676   -1.885225
     34          1           0        3.279902    2.208157   -1.865184
     35         29           0       -0.121621   -0.228989    0.605839
     36         17           0        0.629506    0.720986    2.531639
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515537   0.000000
     3  C    1.525337   2.378492   0.000000
     4  H    1.085997   2.148915   2.168287   0.000000
     5  H    1.083997   2.167968   2.179898   1.758706   0.000000
     6  C    2.415873   2.406474   1.547586   2.847886   3.363932
     7  H    2.191344   3.339610   1.084261   2.441930   2.697921
     8  H    2.161585   2.790154   1.084343   3.048266   2.417843
     9  N    2.367087   1.494740   2.422084   2.764092   3.322432
    10  H    2.158391   1.085784   2.765515   3.041924   2.426115
    11  H    2.192059   1.082069   3.347173   2.432607   2.690959
    12  H    3.199980   2.063511   3.134071   3.726791   4.035380
    13  C    3.333675   3.528830   2.545060   3.289075   4.354355
    14  H    3.280351   3.106588   2.187283   3.870397   4.091358
    15  O    3.796200   3.793046   3.442651   3.485193   4.866316
    16  O    4.190409   4.652143   3.095496   4.138226   5.094547
    17  H    4.217355   4.769348   2.881027   4.358857   5.001058
    18  C    6.621859   6.043945   6.879047   6.113931   7.614347
    19  C    7.593075   7.131837   8.003328   6.929337   8.518384
    20  C    6.960051   6.626543   7.608964   6.180542   7.773268
    21  H    8.133189   7.816944   8.420805   7.417764   9.079207
    22  H    8.397196   7.797242   8.857223   7.784844   9.304977
    23  C    5.570298   5.127863   6.291956   4.880107   6.387806
    24  H    7.025671   6.925127   7.629528   6.140282   7.813723
    25  H    7.638339   7.238263   8.422308   6.862672   8.375584
    26  C    4.607745   4.417574   5.555804   3.797038   5.284564
    27  N    5.243626   4.796083   5.624853   4.668382   6.211389
    28  H    6.825125   6.018778   7.128792   6.448075   7.796361
    29  H    6.896919   6.399134   6.917755   6.434875   7.940327
    30  H    5.823118   5.119452   6.631597   5.277266   6.596758
    31  H    5.203870   5.041286   5.457525   4.518177   6.180251
    32  O    3.402971   3.321090   4.365448   2.608673   4.119386
    33  O    5.342480   5.296603   6.448584   4.461717   5.825224
    34  H    6.265996   6.138733   7.333238   5.393233   6.773805
    35  Cu   3.659635   2.967144   3.966692   3.426673   4.671024
    36  Cl   4.961458   3.696578   5.528437   4.969725   5.757977
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208682   0.000000
     8  H    2.153176   1.752375   0.000000
     9  N    1.481152   3.303271   2.977866   0.000000
    10  H    2.892396   3.817207   2.749695   2.116774   0.000000
    11  H    3.300081   4.206519   3.839452   2.120978   1.763754
    12  H    2.054937   4.078647   3.426118   1.009177   2.245925
    13  C    1.508870   2.622329   3.370220   2.432899   4.247776
    14  H    1.085908   2.810556   2.312589   2.121968   3.271016
    15  O    2.391492   3.560225   4.369236   2.663191   4.668513
    16  O    2.428947   2.765555   3.773175   3.650888   5.285604
    17  H    2.470781   2.490924   3.320709   3.889457   5.242936
    18  C    5.764934   7.186661   7.781319   5.111881   6.910867
    19  C    7.047061   8.222480   8.968236   6.386438   8.057751
    20  C    6.911968   7.806206   8.608039   6.181972   7.603994
    21  H    7.473449   8.516613   9.416065   6.999345   8.778273
    22  H    7.848198   9.151909   9.783805   7.069252   8.661343
    23  C    5.614441   6.614025   7.247715   4.753757   6.087464
    24  H    7.059925   7.678231   8.675469   6.515086   7.959628
    25  H    7.781016   8.667446   9.398450   6.931718   8.174422
    26  C    5.238345   5.831450   6.519378   4.429971   5.421784
    27  N    4.693841   5.923097   6.575269   4.025954   5.748532
    28  H    5.937379   7.580372   7.943605   5.093097   6.772775
    29  H    5.701131   7.147259   7.800907   5.282261   7.245020
    30  H    5.895951   7.105803   7.498927   4.813420   5.963292
    31  H    4.626412   5.571142   6.471579   4.258220   6.054125
    32  O    4.164531   4.677095   5.321129   3.425956   4.364374
    33  O    6.350099   6.656143   7.391647   5.560202   6.254685
    34  H    7.131823   7.536412   8.288124   6.305970   7.085747
    35  Cu   2.936266   4.518482   4.793988   2.035721   3.842076
    36  Cl   4.532095   6.332093   6.094152   3.170889   4.163869
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601238   0.000000
    13  C    4.182323   3.056337   0.000000
    14  H    4.057980   2.206153   2.105538   0.000000
    15  O    4.152145   3.291976   1.220357   3.082520   0.000000
    16  O    5.387532   4.201223   1.302851   2.674334   2.170460
    17  H    5.636787   4.368274   1.906808   2.458992   2.997630
    18  C    5.718661   5.343088   4.987812   6.346972   3.810921
    19  C    6.669832   6.713755   6.208452   7.728228   4.992458
    20  C    6.036481   6.665435   6.202125   7.749670   5.030822
    21  H    7.444500   7.376630   6.454564   8.139056   5.242089
    22  H    7.262210   7.286519   7.100845   8.477880   5.900598
    23  C    4.518679   5.245235   5.127577   6.471615   4.041968
    24  H    6.410320   7.118419   6.217751   7.950010   5.073427
    25  H    6.526022   7.376193   7.179547   8.629800   6.030936
    26  C    3.758111   5.115590   4.936271   6.226541   4.058186
    27  N    4.466803   4.467655   4.009275   5.444547   2.843617
    28  H    5.635641   5.138232   5.383960   6.426131   4.300407
    29  H    6.244646   5.479436   4.746179   6.169388   3.610923
    30  H    4.384728   5.138160   5.628949   6.680509   4.611050
    31  H    4.844963   4.841640   3.688622   5.423927   2.492081
    32  O    2.799376   4.221147   4.027945   5.189587   3.357729
    33  O    4.540572   6.270629   6.093750   7.375423   5.272095
    34  H    5.348313   6.955786   6.784463   8.132095   5.861186
    35  Cu   2.869053   2.479333   2.779392   3.662773   2.035289
    36  Cl   3.200239   2.960862   4.833067   4.980711   4.237108
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960777   0.000000
    18  C    5.844111   6.725670   0.000000
    19  C    6.995120   7.914939   1.542556   0.000000
    20  C    7.067400   7.954479   2.458892   1.546470   0.000000
    21  H    7.065114   8.014993   2.182295   1.084072   2.177525
    22  H    7.933616   8.838113   2.174304   1.084004   2.189707
    23  C    6.156698   6.970677   2.309936   2.399953   1.528960
    24  H    6.942763   7.842296   3.101362   2.183026   1.086494
    25  H    8.094249   8.963122   3.289072   2.198800   1.084368
    26  C    5.969833   6.687173   3.668205   3.811214   2.643149
    27  N    4.988543   5.840214   1.480239   2.401639   2.376684
    28  H    6.347353   7.163297   1.083629   2.187680   3.059594
    29  H    5.422650   6.317745   1.082290   2.214262   3.320520
    30  H    6.763207   7.524645   2.587748   2.786706   2.153121
    31  H    4.485300   5.388354   2.024477   2.689368   2.596250
    32  O    5.099773   5.724487   4.108405   4.614832   3.675371
    33  O    7.062165   7.751516   4.711564   4.494424   3.050109
    34  H    7.737287   8.480274   4.666276   4.154356   2.627746
    35  Cu   4.028139   4.673985   3.117907   4.351849   4.232635
    36  Cl   6.098364   6.625139   3.707822   4.827410   4.800700
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750434   0.000000
    23  C    3.219466   3.066621   0.000000
    24  H    2.324162   2.978826   2.164732   0.000000
    25  H    2.850072   2.362401   2.184519   1.759844   0.000000
    26  C    4.478105   4.528152   1.506544   2.809254   3.114836
    27  N    3.029745   3.239645   1.471498   2.825538   3.312860
    28  H    3.003386   2.347445   2.702489   3.908706   3.652524
    29  H    2.387504   2.841543   3.249308   3.741094   4.219623
    30  H    3.790724   3.108149   1.090035   3.040960   2.409175
    31  H    2.976938   3.699649   2.022309   2.639969   3.648391
    32  O    5.235148   5.399113   2.364043   3.782457   4.272548
    33  O    5.100700   5.107941   2.436147   3.028805   3.157370
    34  H    4.748470   4.646260   2.470754   2.637907   2.463981
    35  Cu   5.000757   5.048349   2.882443   4.653108   5.030021
    36  Cl   5.761671   5.074552   3.489123   5.603052   5.226261
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420837   0.000000
    28  H    4.073154   2.082026   0.000000
    29  H    4.468791   2.105547   1.760847   0.000000
    30  H    2.079558   2.068662   2.523500   3.628917   0.000000
    31  H    2.610321   1.014648   2.892838   2.278472   2.900078
    32  O    1.210295   2.664666   4.475903   4.739467   2.831605
    33  O    1.314407   3.622518   5.120423   5.563210   2.866143
    34  H    1.909963   3.831518   5.069473   5.574938   2.838606
    35  Cu   3.014836   2.013552   3.202458   3.438960   3.036679
    36  Cl   3.916076   3.213064   3.104336   4.311578   2.861606
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.748229   0.000000
    33  O    3.726662   2.188020   0.000000
    34  H    3.984531   3.002341   0.959422   0.000000
    35  Cu   2.437068   2.431562   4.307296   4.859630   0.000000
    36  Cl   4.099331   3.712392   4.985487   5.344935   2.274940
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.62D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.879688   -1.694263   -0.839235
      2          6           0        2.333954   -1.748447    0.573595
      3          6           0        3.761763   -0.450043   -0.816632
      4          1           0        2.068023   -1.586276   -1.552626
      5          1           0        3.438278   -2.588094   -1.092402
      6          6           0        3.003308    0.518576    0.122276
      7          1           0        3.935856   -0.033257   -1.802331
      8          1           0        4.726943   -0.672144   -0.375158
      9          7           0        2.060688   -0.316144    0.902352
     10          1           0        3.076012   -2.137991    1.263909
     11          1           0        1.424734   -2.326554    0.673524
     12          1           0        2.206550   -0.163869    1.889254
     13          6           0        2.220948    1.566956   -0.629721
     14          1           0        3.689310    1.038963    0.783937
     15          8           0        1.001024    1.597017   -0.617356
     16          8           0        2.860891    2.468556   -1.318930
     17          1           0        3.817260    2.395667   -1.262920
     18          6           0       -2.617753    1.717078    0.571406
     19          6           0       -3.968308    1.511641   -0.145027
     20          6           0       -3.819066    0.192337   -0.937954
     21          1           0       -4.185013    2.335402   -0.815600
     22          1           0       -4.775910    1.452616    0.575639
     23          6           0       -2.515001   -0.383134   -0.384813
     24          1           0       -3.728085    0.390051   -2.002426
     25          1           0       -4.660453   -0.474576   -0.785808
     26          6           0       -1.704546   -1.375359   -1.177485
     27          7           0       -1.677190    0.792813   -0.101039
     28          1           0       -2.671004    1.428429    1.614524
     29          1           0       -2.237825    2.728556    0.508809
     30          1           0       -2.709402   -0.869046    0.571364
     31          1           0       -1.432922    1.214098   -0.991185
     32          8           0       -0.495529   -1.365973   -1.122689
     33          8           0       -2.324886   -2.291619   -1.886930
     34          1           0       -3.280269   -2.206023   -1.866727
     35         29           0        0.121723    0.228653    0.606086
     36         17           0       -0.629321   -0.722910    2.531135
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133007      0.2435283      0.2352861
 Leave Link  202 at Fri Feb 25 00:18:58 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2181.5334982125 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2500
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       7.40%
 GePol: Cavity surface area                          =    331.881 Ang**2
 GePol: Cavity volume                                =    367.822 Ang**3
 Leave Link  301 at Fri Feb 25 00:18:58 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.92D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.67D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Fri Feb 25 00:19:02 2022, MaxMem=  1073741824 cpu:        11.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Feb 25 00:19:02 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-29692.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000133   -0.000019    0.000065 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Fri Feb 25 00:19:38 2022, MaxMem=  1073741824 cpu:       106.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18750000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2497.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.37D-15 for   2256    613.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    608.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.80D-12 for   2181   2129.
 E= -2902.32439861226    
 DIIS: error= 1.10D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32439861226     IErMin= 1 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.492 Goal=   None    Shift=    0.000
 Gap=     0.495 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=1.41D-03              OVMax= 1.46D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  1.00D+00
 E= -2902.32439992981     Delta-E=       -0.000001317550 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32439992981     IErMin= 2 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-08 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-01 0.103D+01
 Coeff:     -0.261D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=1.46D-04 DE=-1.32D-06 OVMax= 4.89D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  1.00D+00  1.06D+00
 E= -2902.32439997985     Delta-E=       -0.000000050036 Rises=F Damp=F
 DIIS: error= 9.61D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32439997985     IErMin= 3 ErrMin= 9.61D-07
 ErrMax= 9.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 9.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-02 0.737D-01 0.933D+00
 Coeff:     -0.671D-02 0.737D-01 0.933D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.37D-04 DE=-5.00D-08 OVMax= 1.88D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.14D-07    CP:  1.00D+00  1.04D+00  1.11D+00
 E= -2902.32439998294     Delta-E=       -0.000000003088 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32439998294     IErMin= 3 ErrMin= 9.61D-07
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-03-0.117D+00 0.515D+00 0.602D+00
 Coeff:      0.226D-03-0.117D+00 0.515D+00 0.602D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=8.20D-05 DE=-3.09D-09 OVMax= 1.01D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.00D+00  1.05D+00  1.21D+00  6.75D-01
 E= -2902.32439998512     Delta-E=       -0.000000002178 Rises=F Damp=F
 DIIS: error= 2.99D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32439998512     IErMin= 5 ErrMin= 2.99D-07
 ErrMax= 2.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 1.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-03-0.479D-01 0.148D+00 0.225D+00 0.675D+00
 Coeff:      0.399D-03-0.479D-01 0.148D+00 0.225D+00 0.675D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=3.49D-05 DE=-2.18D-09 OVMax= 7.01D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  1.05D+00  1.23D+00  7.76D-01  8.75D-01
 E= -2902.32439998536     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 2.89D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32439998536     IErMin= 6 ErrMin= 2.89D-07
 ErrMax= 2.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 4.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-04 0.159D-01-0.961D-01-0.929D-01 0.264D+00 0.910D+00
 Coeff:      0.965D-04 0.159D-01-0.961D-01-0.929D-01 0.264D+00 0.910D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=9.89D-06 DE=-2.47D-10 OVMax= 9.96D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.24D-08    CP:  1.00D+00  1.05D+00  1.25D+00  7.67D-01  1.24D+00
                    CP:  1.17D+00
 E= -2902.32439998562     Delta-E=       -0.000000000262 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32439998562     IErMin= 7 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.994D-04 0.250D-01-0.989D-01-0.124D+00-0.114D+00 0.426D+00
 Coeff-Com:  0.887D+00
 Coeff:     -0.994D-04 0.250D-01-0.989D-01-0.124D+00-0.114D+00 0.426D+00
 Coeff:      0.887D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.12D-05 DE=-2.62D-10 OVMax= 1.02D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.50D-08    CP:  1.00D+00  1.05D+00  1.24D+00  8.01D-01  1.39D+00
                    CP:  1.83D+00  1.13D+00
 E= -2902.32439998579     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32439998579     IErMin= 8 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.991D-04-0.235D-02 0.328D-01 0.233D-01-0.228D+00-0.466D+00
 Coeff-Com:  0.305D+00 0.133D+01
 Coeff:     -0.991D-04-0.235D-02 0.328D-01 0.233D-01-0.228D+00-0.466D+00
 Coeff:      0.305D+00 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.66D-05 DE=-1.61D-10 OVMax= 1.52D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  1.05D+00  1.25D+00  7.79D-01  1.67D+00
                    CP:  2.31D+00  2.02D+00  1.93D+00
 E= -2902.32439998606     Delta-E=       -0.000000000275 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32439998606     IErMin= 9 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 7.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-04-0.279D-01 0.123D+00 0.145D+00-0.216D-01-0.744D+00
 Coeff-Com: -0.767D+00 0.876D+00 0.142D+01
 Coeff:      0.459D-04-0.279D-01 0.123D+00 0.145D+00-0.216D-01-0.744D+00
 Coeff:     -0.767D+00 0.876D+00 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=1.55D-05 DE=-2.75D-10 OVMax= 2.24D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.20D-08    CP:  1.00D+00  1.05D+00  1.25D+00  7.86D-01  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00
 E= -2902.32439998636     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 5.63D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32439998636     IErMin=10 ErrMin= 5.63D-08
 ErrMax= 5.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 4.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-04-0.124D-01 0.431D-01 0.581D-01 0.946D-01-0.142D+00
 Coeff-Com: -0.479D+00-0.211D+00 0.668D+00 0.980D+00
 Coeff:      0.693D-04-0.124D-01 0.431D-01 0.581D-01 0.946D-01-0.142D+00
 Coeff:     -0.479D+00-0.211D+00 0.668D+00 0.980D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.35D-05 DE=-3.04D-10 OVMax= 1.14D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.02D-08    CP:  1.00D+00  1.05D+00  1.25D+00  7.69D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  2.19D+00
 E= -2902.32439998634     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2902.32439998636     IErMin=11 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.766D-05 0.153D-02-0.915D-02-0.937D-02 0.226D-01 0.759D-01
 Coeff-Com:  0.297D-01-0.182D+00-0.720D-01 0.183D+00 0.959D+00
 Coeff:      0.766D-05 0.153D-02-0.915D-02-0.937D-02 0.226D-01 0.759D-01
 Coeff:      0.297D-01-0.182D+00-0.720D-01 0.183D+00 0.959D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=1.11D-06 DE= 2.55D-11 OVMax= 1.82D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.87D-09    CP:  1.00D+00  1.05D+00  1.25D+00  7.69D-01  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  2.40D+00
                    CP:  1.12D+00
 E= -2902.32439998640     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32439998640     IErMin=12 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 9.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-05 0.200D-02-0.844D-02-0.102D-01-0.156D-02 0.451D-01
 Coeff-Com:  0.672D-01-0.515D-01-0.102D+00-0.347D-01 0.398D+00 0.696D+00
 Coeff:     -0.438D-05 0.200D-02-0.844D-02-0.102D-01-0.156D-02 0.451D-01
 Coeff:      0.672D-01-0.515D-01-0.102D+00-0.347D-01 0.398D+00 0.696D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.80D-09 MaxDP=1.99D-07 DE=-6.00D-11 OVMax= 3.87D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2902.32439999     A.U. after   12 cycles
            NFock= 12  Conv=0.28D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822046591D+03 PE=-1.122596162154D+04 EE= 3.249281676755D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Fri Feb 25 00:37:13 2022, MaxMem=  1073741824 cpu:      3166.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.79102571D+02


 **** Warning!!: The largest beta MO coefficient is  0.80081845D+02

 Leave Link  801 at Fri Feb 25 00:37:13 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Fri Feb 25 00:37:16 2022, MaxMem=  1073741824 cpu:         8.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Feb 25 00:37:16 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Feb 25 01:25:40 2022, MaxMem=  1073741824 cpu:      8757.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.55D+02 2.65D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.34D+01 8.08D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.14D-01 1.19D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.94D-03 4.85D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.73D-05 6.93D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.70D-07 4.18D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.39D-09 3.15D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.61D-11 3.26D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.88D-13 2.26D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 5.73D-15 3.59D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 5.89D-15 4.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Feb 25 04:53:36 2022, MaxMem=  1073741824 cpu:     37712.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Fri Feb 25 04:54:53 2022, MaxMem=  1073741824 cpu:       229.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Feb 25 04:54:53 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 25 05:28:48 2022, MaxMem=  1073741824 cpu:      6152.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.62224929D+00 1.62867921D+00-1.93694270D+00
 Polarizability= 2.28984084D+02 4.71746046D-01 1.94968904D+02
                -4.06629373D+00-3.06039756D+00 1.89585247D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000725   -0.000000734   -0.000005203
      2        6          -0.000001027    0.000000885   -0.000004782
      3        6           0.000000309    0.000000157   -0.000005402
      4        1           0.000001633   -0.000001943   -0.000004157
      5        1           0.000000932   -0.000001010   -0.000007077
      6        6          -0.000000277    0.000000050   -0.000003172
      7        1           0.000001693   -0.000002134   -0.000004712
      8        1          -0.000000162   -0.000000262   -0.000006313
      9        7          -0.000001346    0.000001064   -0.000003077
     10        1          -0.000001897    0.000001803   -0.000006237
     11        1          -0.000001214    0.000001038   -0.000004297
     12        1          -0.000002427    0.000002437   -0.000002638
     13        6          -0.000000280   -0.000000651   -0.000000346
     14        1          -0.000000744    0.000001177   -0.000003505
     15        8           0.000000300   -0.000000708    0.000000841
     16        8           0.000001546   -0.000001088   -0.000000636
     17        1           0.000001494   -0.000001502   -0.000001879
     18        6          -0.000001017    0.000000877    0.000005091
     19        6          -0.000000082    0.000000183    0.000006418
     20        6           0.000000639   -0.000000602    0.000004841
     21        1           0.000000674   -0.000000541    0.000007616
     22        1          -0.000000938    0.000001070    0.000007290
     23        6           0.000000255   -0.000000246    0.000002477
     24        1           0.000002006   -0.000001744    0.000004803
     25        1           0.000000561   -0.000000600    0.000004995
     26        6           0.000001320   -0.000001020    0.000000241
     27        7          -0.000000114    0.000000613    0.000002872
     28        1          -0.000002096    0.000002213    0.000004732
     29        1          -0.000000805    0.000000939    0.000005723
     30        1          -0.000001040    0.000000988    0.000002418
     31        1           0.000000810   -0.000000928    0.000002898
     32        8           0.000001071   -0.000000727   -0.000001380
     33        8           0.000001783   -0.000001953    0.000000281
     34        1           0.000001960   -0.000001346    0.000001242
     35       29          -0.000000743    0.000000929    0.000000193
     36       17          -0.000003502    0.000003315   -0.000000159
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007616 RMS     0.000002671
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Feb 25 05:28:49 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000000793 RMS     0.000000195
 Search for a local minimum.
 Step number   3 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19540D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.93D-08 DEPred=-2.91D-08 R=-1.01D+00
 Trust test=-1.01D+00 RLast= 3.05D-03 DXMaxT set to 1.50D-01
 ITU= -1  0  0
     Eigenvalues ---    0.00059   0.00107   0.00329   0.00409   0.00501
     Eigenvalues ---    0.00589   0.00640   0.00974   0.01296   0.01374
     Eigenvalues ---    0.01439   0.01772   0.01822   0.01891   0.01987
     Eigenvalues ---    0.02544   0.02928   0.03364   0.03565   0.03737
     Eigenvalues ---    0.03767   0.04168   0.04208   0.04249   0.04314
     Eigenvalues ---    0.04417   0.04501   0.04513   0.04606   0.04621
     Eigenvalues ---    0.04807   0.04913   0.05022   0.05256   0.05450
     Eigenvalues ---    0.05502   0.05695   0.05809   0.06247   0.06442
     Eigenvalues ---    0.06503   0.06528   0.06553   0.06741   0.07029
     Eigenvalues ---    0.07172   0.07276   0.07576   0.08321   0.08784
     Eigenvalues ---    0.09086   0.09654   0.09700   0.10304   0.10449
     Eigenvalues ---    0.10771   0.12183   0.15521   0.17012   0.17372
     Eigenvalues ---    0.17755   0.19199   0.21323   0.22292   0.23524
     Eigenvalues ---    0.23799   0.24399   0.24902   0.25143   0.25532
     Eigenvalues ---    0.25842   0.25942   0.28616   0.30038   0.30197
     Eigenvalues ---    0.31169   0.32074   0.32336   0.34357   0.35460
     Eigenvalues ---    0.35708   0.35840   0.35886   0.36019   0.36031
     Eigenvalues ---    0.36242   0.36490   0.36523   0.36709   0.36717
     Eigenvalues ---    0.36828   0.37252   0.37271   0.41434   0.45604
     Eigenvalues ---    0.47528   0.50976   0.53067   0.55432   0.56056
     Eigenvalues ---    0.81562   0.91054
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-2.88578353D-11.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.41D-07 SmlDif=  1.00D-05
 RMS Error=  0.1115021090D-05 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04173   -0.05167    0.00994
 Iteration  1 RMS(Cart)=  0.00004392 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.85D-04 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86395   0.00000   0.00000   0.00000   0.00000   2.86395
    R2        2.88247   0.00000   0.00000   0.00000   0.00000   2.88247
    R3        2.05224   0.00000   0.00000   0.00000   0.00000   2.05224
    R4        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R5        2.82465   0.00000   0.00000   0.00000   0.00000   2.82465
    R6        2.05183   0.00000   0.00000   0.00000   0.00000   2.05183
    R7        2.04481   0.00000   0.00000   0.00000   0.00000   2.04481
    R8        2.92451   0.00000   0.00000   0.00000   0.00000   2.92452
    R9        2.04896   0.00000   0.00000   0.00000   0.00000   2.04896
   R10        2.04911   0.00000   0.00000   0.00000   0.00000   2.04911
   R11        2.79897   0.00000   0.00000   0.00000   0.00000   2.79897
   R12        2.85135   0.00000   0.00000   0.00000   0.00000   2.85135
   R13        2.05207   0.00000   0.00000   0.00000   0.00000   2.05207
   R14        1.90707   0.00000   0.00000   0.00000   0.00000   1.90707
   R15        3.84695   0.00000   0.00000   0.00000   0.00000   3.84695
   R16        2.30614   0.00000   0.00000   0.00000   0.00000   2.30614
   R17        2.46203   0.00000   0.00000   0.00000   0.00000   2.46203
   R18        3.84614   0.00000   0.00000   0.00000  -0.00001   3.84613
   R19        1.81560   0.00000   0.00000   0.00000   0.00000   1.81560
   R20        2.91501   0.00000   0.00000   0.00000   0.00000   2.91500
   R21        2.79725   0.00000   0.00000   0.00000   0.00000   2.79725
   R22        2.04776   0.00000   0.00000   0.00000   0.00000   2.04776
   R23        2.04523   0.00000   0.00000   0.00000   0.00000   2.04523
   R24        2.92240   0.00000   0.00000   0.00000   0.00000   2.92241
   R25        2.04860   0.00000   0.00000   0.00000   0.00000   2.04860
   R26        2.04847   0.00000   0.00000   0.00000   0.00000   2.04847
   R27        2.88932   0.00000   0.00000   0.00000   0.00000   2.88932
   R28        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R29        2.04916   0.00000   0.00000   0.00000   0.00000   2.04916
   R30        2.84695   0.00000   0.00000   0.00000   0.00000   2.84695
   R31        2.78073   0.00000   0.00000   0.00000   0.00000   2.78073
   R32        2.05987   0.00000   0.00000   0.00000   0.00000   2.05987
   R33        2.28713   0.00000   0.00000   0.00000   0.00000   2.28712
   R34        2.48387   0.00000   0.00000   0.00000   0.00000   2.48387
   R35        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R36        3.80506   0.00000   0.00000   0.00000   0.00000   3.80506
   R37        1.81304   0.00000   0.00000   0.00000   0.00000   1.81304
   R38        4.29901   0.00000   0.00000   0.00000   0.00000   4.29901
    A1        1.79629   0.00000   0.00000   0.00000   0.00000   1.79628
    A2        1.92496   0.00000   0.00000   0.00000   0.00000   1.92496
    A3        1.95390   0.00000   0.00000   0.00000   0.00000   1.95390
    A4        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
    A5        1.95851   0.00000   0.00000   0.00000   0.00000   1.95851
    A6        1.88989   0.00000   0.00000   0.00000   0.00000   1.88990
    A7        1.80967   0.00000   0.00000   0.00000   0.00000   1.80967
    A8        1.93844   0.00000   0.00000   0.00000   0.00000   1.93844
    A9        1.99080   0.00000   0.00000   0.00000   0.00000   1.99080
   A10        1.90593   0.00000   0.00000   0.00000   0.00000   1.90593
   A11        1.91560   0.00000   0.00000   0.00000   0.00000   1.91561
   A12        1.90061   0.00000   0.00000   0.00000   0.00000   1.90061
   A13        1.80917   0.00000   0.00000   0.00000   0.00000   1.80916
   A14        1.97461   0.00000   0.00000   0.00000   0.00000   1.97462
   A15        1.93231   0.00000   0.00000   0.00000   0.00000   1.93231
   A16        1.97104   0.00000   0.00000   0.00000   0.00000   1.97104
   A17        1.89381   0.00000   0.00000   0.00000   0.00000   1.89381
   A18        1.88172   0.00000   0.00000   0.00000   0.00000   1.88172
   A19        1.85323   0.00000   0.00000   0.00000   0.00000   1.85323
   A20        1.96777   0.00000   0.00000   0.00001   0.00000   1.96777
   A21        1.93906   0.00000   0.00000   0.00000   0.00000   1.93907
   A22        1.90082   0.00000   0.00000   0.00000   0.00000   1.90082
   A23        1.92965   0.00000   0.00000   0.00000   0.00000   1.92965
   A24        1.87367   0.00000   0.00000   0.00000   0.00000   1.87367
   A25        1.88371   0.00000   0.00000   0.00000   0.00000   1.88371
   A26        1.91055   0.00000   0.00000   0.00000   0.00000   1.91055
   A27        1.98074   0.00000   0.00000  -0.00001  -0.00001   1.98074
   A28        1.91561   0.00000   0.00000   0.00000   0.00000   1.91561
   A29        1.95918   0.00000   0.00000   0.00000   0.00000   1.95918
   A30        1.81276   0.00000   0.00000   0.00000   0.00000   1.81276
   A31        2.12986   0.00000   0.00000   0.00000   0.00000   2.12985
   A32        2.08264   0.00000   0.00000   0.00000   0.00000   2.08264
   A33        2.07068   0.00000   0.00000   0.00000   0.00000   2.07068
   A34        2.00579   0.00000   0.00000   0.00000   0.00000   2.00579
   A35        1.98843   0.00000   0.00000   0.00000   0.00000   1.98843
   A36        1.83607   0.00000   0.00000   0.00000   0.00000   1.83607
   A37        1.94828   0.00000   0.00000   0.00000   0.00000   1.94828
   A38        1.98772   0.00000   0.00000   0.00000   0.00000   1.98772
   A39        1.87780   0.00000   0.00000   0.00000   0.00000   1.87780
   A40        1.91157   0.00000   0.00000   0.00000   0.00000   1.91157
   A41        1.89850   0.00000   0.00000   0.00000   0.00000   1.89850
   A42        1.84134   0.00000   0.00000   0.00000   0.00000   1.84134
   A43        1.94025   0.00000   0.00000   0.00000   0.00000   1.94025
   A44        1.92918   0.00000   0.00000   0.00000   0.00000   1.92919
   A45        1.92878   0.00000   0.00000   0.00000   0.00000   1.92878
   A46        1.94585   0.00000   0.00000   0.00000   0.00000   1.94585
   A47        1.87935   0.00000   0.00000   0.00000   0.00000   1.87935
   A48        1.79047   0.00000   0.00000   0.00000   0.00000   1.79047
   A49        1.93390   0.00000   0.00000   0.00000   0.00000   1.93390
   A50        1.95828   0.00000   0.00000   0.00000   0.00000   1.95828
   A51        1.92998   0.00000   0.00000   0.00000   0.00000   1.92999
   A52        1.96011   0.00000   0.00000   0.00000   0.00000   1.96010
   A53        1.89058   0.00000   0.00000   0.00000   0.00000   1.89057
   A54        2.11340   0.00000   0.00000  -0.00001  -0.00001   2.11339
   A55        1.82822   0.00000   0.00000   0.00000   0.00000   1.82823
   A56        1.91030   0.00000   0.00000   0.00000   0.00000   1.91030
   A57        1.89811   0.00000   0.00000   0.00000   0.00000   1.89811
   A58        1.83785   0.00000   0.00000   0.00000   0.00000   1.83785
   A59        1.86358   0.00000   0.00000   0.00000   0.00000   1.86358
   A60        2.10419   0.00000   0.00000   0.00000   0.00000   2.10419
   A61        2.08198   0.00000   0.00000   0.00000   0.00000   2.08198
   A62        2.09590   0.00000   0.00000   0.00000   0.00000   2.09590
   A63        1.79755   0.00000   0.00000   0.00000   0.00000   1.79755
   A64        1.86738   0.00000   0.00000   0.00000   0.00000   1.86738
   A65        2.19332   0.00000   0.00000   0.00000   0.00000   2.19332
   A66        1.87517   0.00000   0.00000   0.00000   0.00000   1.87517
   A67        1.93102   0.00000   0.00000   0.00000   0.00001   1.93103
   A68        1.78170   0.00000   0.00000   0.00000   0.00000   1.78170
   A69        1.97840   0.00000   0.00000   0.00000   0.00000   1.97840
   A70        1.42621   0.00000   0.00000   0.00000   0.00000   1.42621
   A71        1.65024   0.00000   0.00000   0.00000   0.00000   1.65024
   A72        1.55730   0.00000   0.00000   0.00000   0.00000   1.55730
   A73        2.77209   0.00000  -0.00002   0.00001  -0.00001   2.77208
   A74        1.69050   0.00000   0.00000   0.00000   0.00001   1.69051
   A75        2.98351   0.00000   0.00000   0.00000   0.00000   2.98351
   A76        2.99579   0.00000  -0.00002   0.00000  -0.00002   2.99577
    D1        0.68718   0.00000   0.00000   0.00001   0.00001   0.68720
    D2       -1.35771   0.00000   0.00000   0.00001   0.00001  -1.35770
    D3        2.76980   0.00000   0.00000   0.00001   0.00001   2.76981
    D4       -1.38371   0.00000   0.00001   0.00001   0.00002  -1.38369
    D5        2.85458   0.00000   0.00001   0.00001   0.00002   2.85460
    D6        0.69890   0.00000   0.00001   0.00001   0.00002   0.69892
    D7        2.79393   0.00000   0.00000   0.00001   0.00002   2.79394
    D8        0.74903   0.00000   0.00001   0.00001   0.00002   0.74905
    D9       -1.40664   0.00000   0.00000   0.00001   0.00001  -1.40663
   D10       -0.61704   0.00000   0.00000  -0.00002  -0.00002  -0.61706
   D11       -2.75814   0.00000   0.00000  -0.00002  -0.00002  -2.75815
   D12        1.41060   0.00000   0.00000  -0.00002  -0.00002   1.41058
   D13        1.44335   0.00000   0.00000  -0.00002  -0.00002   1.44333
   D14       -0.69775   0.00000   0.00000  -0.00002  -0.00002  -0.69777
   D15       -2.81220   0.00000   0.00000  -0.00002  -0.00002  -2.81222
   D16       -2.72062   0.00000   0.00000  -0.00002  -0.00002  -2.72064
   D17        1.42147   0.00000   0.00000  -0.00002  -0.00002   1.42145
   D18       -0.69298   0.00000   0.00000  -0.00002  -0.00002  -0.69301
   D19       -0.49576   0.00000  -0.00001   0.00000   0.00000  -0.49576
   D20       -2.57999   0.00000  -0.00001   0.00000  -0.00001  -2.58000
   D21        1.68714   0.00000  -0.00001   0.00000  -0.00001   1.68713
   D22        1.57173   0.00000  -0.00001   0.00000   0.00000   1.57173
   D23       -0.51250   0.00000  -0.00001   0.00000  -0.00001  -0.51251
   D24       -2.52856   0.00000  -0.00001   0.00000  -0.00001  -2.52856
   D25       -2.62916   0.00000  -0.00001   0.00000   0.00000  -2.62916
   D26        1.56979   0.00000  -0.00001   0.00000  -0.00001   1.56978
   D27       -0.44627   0.00000  -0.00001   0.00000  -0.00001  -0.44627
   D28        0.32042   0.00000   0.00000   0.00002   0.00001   0.32044
   D29       -1.75965   0.00000   0.00000   0.00002   0.00001  -1.75964
   D30        2.41938   0.00000   0.00000   0.00002   0.00001   2.41940
   D31        2.46388   0.00000   0.00000   0.00002   0.00002   2.46390
   D32        0.38381   0.00000   0.00000   0.00002   0.00002   0.38382
   D33       -1.72034   0.00000   0.00000   0.00002   0.00002  -1.72032
   D34       -1.73420   0.00000  -0.00001   0.00002   0.00002  -1.73418
   D35        2.46891   0.00000   0.00000   0.00002   0.00002   2.46893
   D36        0.36476   0.00000   0.00000   0.00002   0.00001   0.36478
   D37        0.10642   0.00000   0.00001  -0.00001  -0.00001   0.10642
   D38        2.18744   0.00000   0.00001  -0.00001   0.00000   2.18744
   D39       -2.08925   0.00000   0.00001  -0.00001   0.00000  -2.08925
   D40        2.22987   0.00000   0.00001  -0.00001   0.00000   2.22987
   D41       -1.97229   0.00000   0.00001  -0.00001   0.00000  -1.97229
   D42        0.03420   0.00000   0.00001   0.00000   0.00000   0.03420
   D43       -1.99863   0.00000   0.00001  -0.00001  -0.00001  -1.99864
   D44        0.08239   0.00000   0.00001  -0.00001   0.00000   0.08238
   D45        2.08888   0.00000   0.00001  -0.00001   0.00000   2.08888
   D46        1.97352   0.00000  -0.00001   0.00002   0.00001   1.97352
   D47       -1.16432   0.00000  -0.00001   0.00002   0.00001  -1.16431
   D48       -0.07870   0.00000  -0.00001   0.00002   0.00001  -0.07870
   D49        3.06665   0.00000  -0.00001   0.00001   0.00001   3.06665
   D50       -2.16847   0.00000  -0.00001   0.00002   0.00001  -2.16846
   D51        0.97688   0.00000  -0.00001   0.00002   0.00001   0.97689
   D52       -2.14173   0.00000   0.00000   0.00000   0.00000  -2.14174
   D53        1.36596   0.00000   0.00002  -0.00001   0.00001   1.36597
   D54        0.00006   0.00000   0.00000  -0.00001  -0.00001   0.00005
   D55       -2.77544   0.00000   0.00002  -0.00001   0.00001  -2.77543
   D56        2.06828   0.00000   0.00000   0.00000   0.00000   2.06828
   D57       -0.70722   0.00000   0.00002  -0.00001   0.00001  -0.70721
   D58        0.08204   0.00000   0.00001  -0.00002  -0.00001   0.08203
   D59       -3.06328   0.00000   0.00001  -0.00002  -0.00001  -3.06329
   D60       -0.03011   0.00000   0.00000   0.00000   0.00000  -0.03012
   D61        3.11511   0.00000   0.00000  -0.00001   0.00000   3.11510
   D62       -0.04424   0.00000   0.00000   0.00002   0.00001  -0.04423
   D63       -3.04003   0.00000   0.00001   0.00002   0.00003  -3.04000
   D64        1.37203   0.00000   0.00002   0.00000   0.00001   1.37205
   D65        0.26687   0.00000   0.00001   0.00003   0.00004   0.26691
   D66       -1.82443   0.00000   0.00001   0.00003   0.00004  -1.82439
   D67        2.37265   0.00000   0.00001   0.00003   0.00004   2.37270
   D68       -1.76464   0.00000   0.00001   0.00003   0.00004  -1.76460
   D69        2.42724   0.00000   0.00001   0.00003   0.00005   2.42728
   D70        0.34114   0.00000   0.00001   0.00003   0.00005   0.34118
   D71        2.36024   0.00000   0.00001   0.00003   0.00004   2.36028
   D72        0.26893   0.00000   0.00001   0.00003   0.00004   0.26897
   D73       -1.81717   0.00000   0.00001   0.00003   0.00005  -1.81712
   D74       -0.64141   0.00000  -0.00001  -0.00001  -0.00002  -0.64143
   D75        1.33232   0.00000  -0.00001  -0.00001  -0.00002   1.33230
   D76       -2.86937   0.00000  -0.00001  -0.00002  -0.00003  -2.86940
   D77        1.43782   0.00000  -0.00001  -0.00002  -0.00002   1.43779
   D78       -2.87164   0.00000  -0.00001  -0.00001  -0.00002  -2.87166
   D79       -0.79015   0.00000  -0.00001  -0.00002  -0.00003  -0.79017
   D80       -2.78451   0.00000  -0.00001  -0.00001  -0.00002  -2.78453
   D81       -0.81078   0.00000  -0.00001  -0.00001  -0.00002  -0.81080
   D82        1.27071   0.00000  -0.00001  -0.00002  -0.00003   1.27068
   D83        0.19367   0.00000  -0.00001  -0.00003  -0.00004   0.19362
   D84       -1.86656   0.00000  -0.00001  -0.00003  -0.00005  -1.86661
   D85        2.30099   0.00000  -0.00001  -0.00003  -0.00004   2.30095
   D86        2.29253   0.00000  -0.00001  -0.00003  -0.00005   2.29248
   D87        0.23230   0.00000  -0.00001  -0.00004  -0.00005   0.23225
   D88       -1.88333   0.00000  -0.00001  -0.00004  -0.00005  -1.88338
   D89       -1.90118   0.00000  -0.00001  -0.00003  -0.00005  -1.90122
   D90        2.32178   0.00000  -0.00001  -0.00004  -0.00005   2.32173
   D91        0.20615   0.00000  -0.00001  -0.00004  -0.00005   0.20610
   D92       -2.74537   0.00000   0.00001   0.00002   0.00003  -2.74533
   D93       -0.59584   0.00000   0.00001   0.00002   0.00003  -0.59581
   D94        1.39687   0.00000   0.00001   0.00002   0.00003   1.39690
   D95       -0.68237   0.00000   0.00001   0.00003   0.00004  -0.68233
   D96        1.46716   0.00000   0.00001   0.00002   0.00003   1.46719
   D97       -2.82332   0.00000   0.00001   0.00002   0.00003  -2.82329
   D98        1.43175   0.00000   0.00001   0.00002   0.00003   1.43178
   D99       -2.70191   0.00000   0.00001   0.00002   0.00003  -2.70188
   D100      -0.70920   0.00000   0.00001   0.00002   0.00003  -0.70917
   D101       2.52806   0.00000  -0.00002   0.00000  -0.00002   2.52805
   D102      -0.66436   0.00000  -0.00002   0.00000  -0.00001  -0.66437
   D103       0.41195   0.00000  -0.00002   0.00000  -0.00001   0.41193
   D104      -2.78048   0.00000  -0.00002   0.00000  -0.00001  -2.78049
   D105      -1.58009   0.00000  -0.00002   0.00000  -0.00001  -1.58011
   D106       1.51067   0.00000  -0.00002   0.00000  -0.00001   1.51066
   D107       0.78005   0.00000   0.00000  -0.00001  -0.00001   0.78005
   D108      -1.18797   0.00000   0.00000  -0.00001  -0.00001  -1.18798
   D109      -3.11933   0.00000   0.00000  -0.00001  -0.00001  -3.11934
   D110       3.06277   0.00000   0.00000  -0.00001  -0.00001   3.06275
   D111       1.09474   0.00000   0.00000  -0.00001  -0.00001   1.09473
   D112      -0.83661   0.00000   0.00000  -0.00001  -0.00001  -0.83663
   D113      -1.24527   0.00000   0.00000  -0.00001  -0.00001  -1.24528
   D114       3.06989   0.00000   0.00000  -0.00001  -0.00001   3.06988
   D115       1.13853   0.00000   0.00000  -0.00001  -0.00001   1.13852
   D116       0.05606   0.00000   0.00000   0.00000   0.00000   0.05606
   D117      -3.13612   0.00000   0.00000   0.00000   0.00000  -3.13611
   D118      -1.73859   0.00000   0.00004   0.00002   0.00006  -1.73853
   D119       1.04814   0.00000   0.00002   0.00003   0.00005   1.04818
   D120       2.37209   0.00000   0.00004   0.00002   0.00005   2.37215
   D121      -1.12437   0.00000   0.00002   0.00003   0.00004  -1.12433
   D122       0.38088   0.00000   0.00004   0.00002   0.00005   0.38093
   D123      -3.11559   0.00000   0.00001   0.00003   0.00004  -3.11555
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000185     0.001800     YES
 RMS     Displacement     0.000044     0.001200     YES
 Predicted change in Energy=-1.340173D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5155         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5253         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.084          -DE/DX =    0.0                 !
 ! R5    R(2,9)                  1.4947         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.0858         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0821         -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.5476         -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.0843         -DE/DX =    0.0                 !
 ! R10   R(3,8)                  1.0843         -DE/DX =    0.0                 !
 ! R11   R(6,9)                  1.4812         -DE/DX =    0.0                 !
 ! R12   R(6,13)                 1.5089         -DE/DX =    0.0                 !
 ! R13   R(6,14)                 1.0859         -DE/DX =    0.0                 !
 ! R14   R(9,12)                 1.0092         -DE/DX =    0.0                 !
 ! R15   R(9,35)                 2.0357         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.2204         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.3029         -DE/DX =    0.0                 !
 ! R18   R(15,35)                2.0353         -DE/DX =    0.0                 !
 ! R19   R(16,17)                0.9608         -DE/DX =    0.0                 !
 ! R20   R(18,19)                1.5426         -DE/DX =    0.0                 !
 ! R21   R(18,27)                1.4802         -DE/DX =    0.0                 !
 ! R22   R(18,28)                1.0836         -DE/DX =    0.0                 !
 ! R23   R(18,29)                1.0823         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.5465         -DE/DX =    0.0                 !
 ! R25   R(19,21)                1.0841         -DE/DX =    0.0                 !
 ! R26   R(19,22)                1.084          -DE/DX =    0.0                 !
 ! R27   R(20,23)                1.529          -DE/DX =    0.0                 !
 ! R28   R(20,24)                1.0865         -DE/DX =    0.0                 !
 ! R29   R(20,25)                1.0844         -DE/DX =    0.0                 !
 ! R30   R(23,26)                1.5065         -DE/DX =    0.0                 !
 ! R31   R(23,27)                1.4715         -DE/DX =    0.0                 !
 ! R32   R(23,30)                1.09           -DE/DX =    0.0                 !
 ! R33   R(26,32)                1.2103         -DE/DX =    0.0                 !
 ! R34   R(26,33)                1.3144         -DE/DX =    0.0                 !
 ! R35   R(27,31)                1.0146         -DE/DX =    0.0                 !
 ! R36   R(27,35)                2.0136         -DE/DX =    0.0                 !
 ! R37   R(33,34)                0.9594         -DE/DX =    0.0                 !
 ! R38   R(35,36)                2.2749         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              102.9197         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.2921         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.9502         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              111.151          -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              112.2143         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.2829         -DE/DX =    0.0                 !
 ! A7    A(1,2,9)              103.6865         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             111.0644         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             114.0645         -DE/DX =    0.0                 !
 ! A10   A(9,2,10)             109.2015         -DE/DX =    0.0                 !
 ! A11   A(9,2,11)             109.7561         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            108.8972         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              103.6577         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              113.1371         -DE/DX =    0.0                 !
 ! A15   A(1,3,8)              110.7131         -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              112.9323         -DE/DX =    0.0                 !
 ! A17   A(6,3,8)              108.5072         -DE/DX =    0.0                 !
 ! A18   A(7,3,8)              107.8148         -DE/DX =    0.0                 !
 ! A19   A(3,6,9)              106.1824         -DE/DX =    0.0                 !
 ! A20   A(3,6,13)             112.7447         -DE/DX =    0.0                 !
 ! A21   A(3,6,14)             111.1002         -DE/DX =    0.0                 !
 ! A22   A(9,6,13)             108.9092         -DE/DX =    0.0                 !
 ! A23   A(9,6,14)             110.5609         -DE/DX =    0.0                 !
 ! A24   A(13,6,14)            107.3533         -DE/DX =    0.0                 !
 ! A25   A(2,9,6)              107.9289         -DE/DX =    0.0                 !
 ! A26   A(2,9,12)             109.4663         -DE/DX =    0.0                 !
 ! A27   A(2,9,35)             113.4882         -DE/DX =    0.0                 !
 ! A28   A(6,9,12)             109.7565         -DE/DX =    0.0                 !
 ! A29   A(6,9,35)             112.2529         -DE/DX =    0.0                 !
 ! A30   A(12,9,35)            103.8633         -DE/DX =    0.0                 !
 ! A31   A(6,13,15)            122.0317         -DE/DX =    0.0                 !
 ! A32   A(6,13,16)            119.3265         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           118.6414         -DE/DX =    0.0                 !
 ! A34   A(13,15,35)           114.9232         -DE/DX =    0.0                 !
 ! A35   A(13,16,17)           113.9284         -DE/DX =    0.0                 !
 ! A36   A(19,18,27)           105.1993         -DE/DX =    0.0                 !
 ! A37   A(19,18,28)           111.6282         -DE/DX =    0.0                 !
 ! A38   A(19,18,29)           113.8881         -DE/DX =    0.0                 !
 ! A39   A(27,18,28)           107.5898         -DE/DX =    0.0                 !
 ! A40   A(27,18,29)           109.525          -DE/DX =    0.0                 !
 ! A41   A(28,18,29)           108.776          -DE/DX =    0.0                 !
 ! A42   A(18,19,20)           105.5013         -DE/DX =    0.0                 !
 ! A43   A(18,19,21)           111.1683         -DE/DX =    0.0                 !
 ! A44   A(18,19,22)           110.5342         -DE/DX =    0.0                 !
 ! A45   A(20,19,21)           110.511          -DE/DX =    0.0                 !
 ! A46   A(20,19,22)           111.4889         -DE/DX =    0.0                 !
 ! A47   A(21,19,22)           107.679          -DE/DX =    0.0                 !
 ! A48   A(19,20,23)           102.5862         -DE/DX =    0.0                 !
 ! A49   A(19,20,24)           110.8044         -DE/DX =    0.0                 !
 ! A50   A(19,20,25)           112.2012         -DE/DX =    0.0                 !
 ! A51   A(23,20,24)           110.58           -DE/DX =    0.0                 !
 ! A52   A(23,20,25)           112.3058         -DE/DX =    0.0                 !
 ! A53   A(24,20,25)           108.322          -DE/DX =    0.0                 !
 ! A54   A(20,23,26)           121.0889         -DE/DX =    0.0                 !
 ! A55   A(20,23,27)           104.7496         -DE/DX =    0.0                 !
 ! A56   A(20,23,30)           109.4521         -DE/DX =    0.0                 !
 ! A57   A(26,23,27)           108.7539         -DE/DX =    0.0                 !
 ! A58   A(26,23,30)           105.301          -DE/DX =    0.0                 !
 ! A59   A(27,23,30)           106.7753         -DE/DX =    0.0                 !
 ! A60   A(23,26,32)           120.5613         -DE/DX =    0.0                 !
 ! A61   A(23,26,33)           119.2885         -DE/DX =    0.0                 !
 ! A62   A(32,26,33)           120.086          -DE/DX =    0.0                 !
 ! A63   A(18,27,23)           102.9923         -DE/DX =    0.0                 !
 ! A64   A(18,27,31)           106.993          -DE/DX =    0.0                 !
 ! A65   A(18,27,35)           125.6682         -DE/DX =    0.0                 !
 ! A66   A(23,27,31)           107.4393         -DE/DX =    0.0                 !
 ! A67   A(23,27,35)           110.6393         -DE/DX =    0.0                 !
 ! A68   A(31,27,35)           102.0839         -DE/DX =    0.0                 !
 ! A69   A(26,33,34)           113.3539         -DE/DX =    0.0                 !
 ! A70   A(9,35,15)             81.7157         -DE/DX =    0.0                 !
 ! A71   A(9,35,36)             94.5516         -DE/DX =    0.0                 !
 ! A72   A(15,35,27)            89.2266         -DE/DX =    0.0                 !
 ! A73   A(15,35,36)           158.8293         -DE/DX =    0.0                 !
 ! A74   A(27,35,36)            96.8585         -DE/DX =    0.0                 !
 ! A75   L(9,35,27,15,-1)      170.9422         -DE/DX =    0.0                 !
 ! A76   L(9,35,27,15,-2)      171.6459         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,9)             39.3728         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           -77.7911         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           158.6978         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,9)            -79.2809         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           163.5553         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)            40.0441         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,9)            160.0803         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)            42.9164         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)           -80.5947         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -35.3537         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)           -158.0295         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,8)             80.8214         -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)             82.6979         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -39.9779         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,8)           -161.1271         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)           -155.8801         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)             81.4441         -DE/DX =    0.0                 !
 ! D18   D(5,1,3,8)            -39.7051         -DE/DX =    0.0                 !
 ! D19   D(1,2,9,6)            -28.4049         -DE/DX =    0.0                 !
 ! D20   D(1,2,9,12)          -147.8228         -DE/DX =    0.0                 !
 ! D21   D(1,2,9,35)            96.6657         -DE/DX =    0.0                 !
 ! D22   D(10,2,9,6)            90.0537         -DE/DX =    0.0                 !
 ! D23   D(10,2,9,12)          -29.3641         -DE/DX =    0.0                 !
 ! D24   D(10,2,9,35)         -144.8757         -DE/DX =    0.0                 !
 ! D25   D(11,2,9,6)          -150.6398         -DE/DX =    0.0                 !
 ! D26   D(11,2,9,12)           89.9423         -DE/DX =    0.0                 !
 ! D27   D(11,2,9,35)          -25.5692         -DE/DX =    0.0                 !
 ! D28   D(1,3,6,9)             18.3589         -DE/DX =    0.0                 !
 ! D29   D(1,3,6,13)          -100.8206         -DE/DX =    0.0                 !
 ! D30   D(1,3,6,14)           138.6205         -DE/DX =    0.0                 !
 ! D31   D(7,3,6,9)            141.1701         -DE/DX =    0.0                 !
 ! D32   D(7,3,6,13)            21.9906         -DE/DX =    0.0                 !
 ! D33   D(7,3,6,14)           -98.5683         -DE/DX =    0.0                 !
 ! D34   D(8,3,6,9)            -99.3623         -DE/DX =    0.0                 !
 ! D35   D(8,3,6,13)           141.4582         -DE/DX =    0.0                 !
 ! D36   D(8,3,6,14)            20.8994         -DE/DX =    0.0                 !
 ! D37   D(3,6,9,2)              6.0976         -DE/DX =    0.0                 !
 ! D38   D(3,6,9,12)           125.3314         -DE/DX =    0.0                 !
 ! D39   D(3,6,9,35)          -119.7053         -DE/DX =    0.0                 !
 ! D40   D(13,6,9,2)           127.7623         -DE/DX =    0.0                 !
 ! D41   D(13,6,9,12)         -113.0039         -DE/DX =    0.0                 !
 ! D42   D(13,6,9,35)            1.9595         -DE/DX =    0.0                 !
 ! D43   D(14,6,9,2)          -114.5133         -DE/DX =    0.0                 !
 ! D44   D(14,6,9,12)            4.7204         -DE/DX =    0.0                 !
 ! D45   D(14,6,9,35)          119.6838         -DE/DX =    0.0                 !
 ! D46   D(3,6,13,15)          113.0743         -DE/DX =    0.0                 !
 ! D47   D(3,6,13,16)          -66.7105         -DE/DX =    0.0                 !
 ! D48   D(9,6,13,15)           -4.5093         -DE/DX =    0.0                 !
 ! D49   D(9,6,13,16)          175.7059         -DE/DX =    0.0                 !
 ! D50   D(14,6,13,15)        -124.2439         -DE/DX =    0.0                 !
 ! D51   D(14,6,13,16)          55.9712         -DE/DX =    0.0                 !
 ! D52   D(2,9,35,15)         -122.7122         -DE/DX =    0.0                 !
 ! D53   D(2,9,35,36)           78.2636         -DE/DX =    0.0                 !
 ! D54   D(6,9,35,15)            0.0034         -DE/DX =    0.0                 !
 ! D55   D(6,9,35,36)         -159.0208         -DE/DX =    0.0                 !
 ! D56   D(12,9,35,15)         118.5037         -DE/DX =    0.0                 !
 ! D57   D(12,9,35,36)         -40.5205         -DE/DX =    0.0                 !
 ! D58   D(6,13,15,35)           4.7007         -DE/DX =    0.0                 !
 ! D59   D(16,13,15,35)       -175.5131         -DE/DX =    0.0                 !
 ! D60   D(6,13,16,17)          -1.7253         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,17)        178.4826         -DE/DX =    0.0                 !
 ! D62   D(13,15,35,9)          -2.5349         -DE/DX =    0.0                 !
 ! D63   D(13,15,35,27)       -174.1807         -DE/DX =    0.0                 !
 ! D64   D(13,15,35,36)         78.6116         -DE/DX =    0.0                 !
 ! D65   D(27,18,19,20)         15.2908         -DE/DX =    0.0                 !
 ! D66   D(27,18,19,21)       -104.5323         -DE/DX =    0.0                 !
 ! D67   D(27,18,19,22)        135.943          -DE/DX =    0.0                 !
 ! D68   D(28,18,19,20)       -101.1065         -DE/DX =    0.0                 !
 ! D69   D(28,18,19,21)        139.0704         -DE/DX =    0.0                 !
 ! D70   D(28,18,19,22)         19.5458         -DE/DX =    0.0                 !
 ! D71   D(29,18,19,20)        135.2316         -DE/DX =    0.0                 !
 ! D72   D(29,18,19,21)         15.4085         -DE/DX =    0.0                 !
 ! D73   D(29,18,19,22)       -104.1162         -DE/DX =    0.0                 !
 ! D74   D(19,18,27,23)        -36.75           -DE/DX =    0.0                 !
 ! D75   D(19,18,27,31)         76.3364         -DE/DX =    0.0                 !
 ! D76   D(19,18,27,35)       -164.4028         -DE/DX =    0.0                 !
 ! D77   D(28,18,27,23)         82.3808         -DE/DX =    0.0                 !
 ! D78   D(28,18,27,31)       -164.5327         -DE/DX =    0.0                 !
 ! D79   D(28,18,27,35)        -45.272          -DE/DX =    0.0                 !
 ! D80   D(29,18,27,23)       -159.5409         -DE/DX =    0.0                 !
 ! D81   D(29,18,27,31)        -46.4544         -DE/DX =    0.0                 !
 ! D82   D(29,18,27,35)         72.8063         -DE/DX =    0.0                 !
 ! D83   D(18,19,20,23)         11.0963         -DE/DX =    0.0                 !
 ! D84   D(18,19,20,24)       -106.9461         -DE/DX =    0.0                 !
 ! D85   D(18,19,20,25)        131.8372         -DE/DX =    0.0                 !
 ! D86   D(21,19,20,23)        131.3521         -DE/DX =    0.0                 !
 ! D87   D(21,19,20,24)         13.3097         -DE/DX =    0.0                 !
 ! D88   D(21,19,20,25)       -107.9069         -DE/DX =    0.0                 !
 ! D89   D(22,19,20,23)       -108.9294         -DE/DX =    0.0                 !
 ! D90   D(22,19,20,24)        133.0282         -DE/DX =    0.0                 !
 ! D91   D(22,19,20,25)         11.8116         -DE/DX =    0.0                 !
 ! D92   D(19,20,23,26)       -157.298          -DE/DX =    0.0                 !
 ! D93   D(19,20,23,27)        -34.1389         -DE/DX =    0.0                 !
 ! D94   D(19,20,23,30)         80.0347         -DE/DX =    0.0                 !
 ! D95   D(24,20,23,26)        -39.097          -DE/DX =    0.0                 !
 ! D96   D(24,20,23,27)         84.0621         -DE/DX =    0.0                 !
 ! D97   D(24,20,23,30)       -161.7643         -DE/DX =    0.0                 !
 ! D98   D(25,20,23,26)         82.0331         -DE/DX =    0.0                 !
 ! D99   D(25,20,23,27)       -154.8078         -DE/DX =    0.0                 !
 ! D100  D(25,20,23,30)        -40.6342         -DE/DX =    0.0                 !
 ! D101  D(20,23,26,32)        144.8473         -DE/DX =    0.0                 !
 ! D102  D(20,23,26,33)        -38.0649         -DE/DX =    0.0                 !
 ! D103  D(27,23,26,32)         23.6027         -DE/DX =    0.0                 !
 ! D104  D(27,23,26,33)       -159.3095         -DE/DX =    0.0                 !
 ! D105  D(30,23,26,32)        -90.5327         -DE/DX =    0.0                 !
 ! D106  D(30,23,26,33)         86.5551         -DE/DX =    0.0                 !
 ! D107  D(20,23,27,18)         44.6937         -DE/DX =    0.0                 !
 ! D108  D(20,23,27,31)        -68.0658         -DE/DX =    0.0                 !
 ! D109  D(20,23,27,35)       -178.7245         -DE/DX =    0.0                 !
 ! D110  D(26,23,27,18)        175.4837         -DE/DX =    0.0                 !
 ! D111  D(26,23,27,31)         62.7243         -DE/DX =    0.0                 !
 ! D112  D(26,23,27,35)        -47.9345         -DE/DX =    0.0                 !
 ! D113  D(30,23,27,18)        -71.3487         -DE/DX =    0.0                 !
 ! D114  D(30,23,27,31)        175.8919         -DE/DX =    0.0                 !
 ! D115  D(30,23,27,35)         65.2331         -DE/DX =    0.0                 !
 ! D116  D(23,26,33,34)          3.2119         -DE/DX =    0.0                 !
 ! D117  D(32,26,33,34)       -179.6862         -DE/DX =    0.0                 !
 ! D118  D(18,27,35,15)        -99.6137         -DE/DX =    0.0                 !
 ! D119  D(18,27,35,36)         60.0537         -DE/DX =    0.0                 !
 ! D120  D(23,27,35,15)        135.9109         -DE/DX =    0.0                 !
 ! D121  D(23,27,35,36)        -64.4217         -DE/DX =    0.0                 !
 ! D122  D(31,27,35,15)         21.8225         -DE/DX =    0.0                 !
 ! D123  D(31,27,35,36)       -178.51           -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   16       0.003 Angstoms.
 Leave Link  103 at Fri Feb 25 05:28:56 2022, MaxMem=  1073741824 cpu:        19.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.879909    1.694901   -0.837568
      2          6           0       -2.334050    1.747919    0.575258
      3          6           0       -3.761859    0.450573   -0.815958
      4          1           0       -2.068299    1.587609   -1.551127
      5          1           0       -3.438611    2.588894   -1.089912
      6          6           0       -3.003222   -0.518780    0.122043
      7          1           0       -3.936001    0.034622   -1.802001
      8          1           0       -4.727020    0.672197   -0.374204
      9          7           0       -2.060612    0.315360    0.902753
     10          1           0       -3.076083    2.136793    1.265976
     11          1           0       -1.424878    2.326029    0.675602
     12          1           0       -2.206368    0.162218    1.889537
     13          6           0       -2.220827   -1.566433   -0.630930
     14          1           0       -3.689111   -1.039806    0.783317
     15          8           0       -1.000898   -1.596384   -0.618703
     16          8           0       -2.860744   -2.467502   -1.320859
     17          1           0       -3.817115   -2.394756   -1.264698
     18          6           0        2.618000   -1.717112    0.569622
     19          6           0        3.968468   -1.510923   -0.146757
     20          6           0        3.819022   -0.190950   -0.938531
     21          1           0        4.185193   -2.334083   -0.818061
     22          1           0        4.776131   -1.452440    0.573886
     23          6           0        2.514951    0.383915   -0.384773
     24          1           0        3.727964   -0.387754   -2.003165
     25          1           0        4.660358    0.475915   -0.785886
     26          6           0        1.704326    1.376743   -1.176514
     27          7           0        1.677283   -0.792360   -0.101938
     28          1           0        2.671318   -1.429358    1.612985
     29          1           0        2.238166   -2.728574    0.506187
     30          1           0        2.709392    0.869020    0.571805
     31          1           0        1.432975   -1.212901   -0.992425
     32          8           0        0.495314    1.367189   -1.121615
     33          8           0        2.324510    2.293676   -1.885225
     34          1           0        3.279902    2.208157   -1.865184
     35         29           0       -0.121621   -0.228989    0.605839
     36         17           0        0.629506    0.720986    2.531639
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515537   0.000000
     3  C    1.525337   2.378492   0.000000
     4  H    1.085997   2.148915   2.168287   0.000000
     5  H    1.083997   2.167968   2.179898   1.758706   0.000000
     6  C    2.415873   2.406474   1.547586   2.847886   3.363932
     7  H    2.191344   3.339610   1.084261   2.441930   2.697921
     8  H    2.161585   2.790154   1.084343   3.048266   2.417843
     9  N    2.367087   1.494740   2.422084   2.764092   3.322432
    10  H    2.158391   1.085784   2.765515   3.041924   2.426115
    11  H    2.192059   1.082069   3.347173   2.432607   2.690959
    12  H    3.199980   2.063511   3.134071   3.726791   4.035380
    13  C    3.333675   3.528830   2.545060   3.289075   4.354355
    14  H    3.280351   3.106588   2.187283   3.870397   4.091358
    15  O    3.796200   3.793046   3.442651   3.485193   4.866316
    16  O    4.190409   4.652143   3.095496   4.138226   5.094547
    17  H    4.217355   4.769348   2.881027   4.358857   5.001058
    18  C    6.621859   6.043945   6.879047   6.113931   7.614347
    19  C    7.593075   7.131837   8.003328   6.929337   8.518384
    20  C    6.960051   6.626543   7.608964   6.180542   7.773268
    21  H    8.133189   7.816944   8.420805   7.417764   9.079207
    22  H    8.397196   7.797242   8.857223   7.784844   9.304977
    23  C    5.570298   5.127863   6.291956   4.880107   6.387806
    24  H    7.025671   6.925127   7.629528   6.140282   7.813723
    25  H    7.638339   7.238263   8.422308   6.862672   8.375584
    26  C    4.607745   4.417574   5.555804   3.797038   5.284564
    27  N    5.243626   4.796083   5.624853   4.668382   6.211389
    28  H    6.825125   6.018778   7.128792   6.448075   7.796361
    29  H    6.896919   6.399134   6.917755   6.434875   7.940327
    30  H    5.823118   5.119452   6.631597   5.277266   6.596758
    31  H    5.203870   5.041286   5.457525   4.518177   6.180251
    32  O    3.402971   3.321090   4.365448   2.608673   4.119386
    33  O    5.342480   5.296603   6.448584   4.461717   5.825224
    34  H    6.265996   6.138733   7.333238   5.393233   6.773805
    35  Cu   3.659635   2.967144   3.966692   3.426673   4.671024
    36  Cl   4.961458   3.696578   5.528437   4.969725   5.757977
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.208682   0.000000
     8  H    2.153176   1.752375   0.000000
     9  N    1.481152   3.303271   2.977866   0.000000
    10  H    2.892396   3.817207   2.749695   2.116774   0.000000
    11  H    3.300081   4.206519   3.839452   2.120978   1.763754
    12  H    2.054937   4.078647   3.426118   1.009177   2.245925
    13  C    1.508870   2.622329   3.370220   2.432899   4.247776
    14  H    1.085908   2.810556   2.312589   2.121968   3.271016
    15  O    2.391492   3.560225   4.369236   2.663191   4.668513
    16  O    2.428947   2.765555   3.773175   3.650888   5.285604
    17  H    2.470781   2.490924   3.320709   3.889457   5.242936
    18  C    5.764934   7.186661   7.781319   5.111881   6.910867
    19  C    7.047061   8.222480   8.968236   6.386438   8.057751
    20  C    6.911968   7.806206   8.608039   6.181972   7.603994
    21  H    7.473449   8.516613   9.416065   6.999345   8.778273
    22  H    7.848198   9.151909   9.783805   7.069252   8.661343
    23  C    5.614441   6.614025   7.247715   4.753757   6.087464
    24  H    7.059925   7.678231   8.675469   6.515086   7.959628
    25  H    7.781016   8.667446   9.398450   6.931718   8.174422
    26  C    5.238345   5.831450   6.519378   4.429971   5.421784
    27  N    4.693841   5.923097   6.575269   4.025954   5.748532
    28  H    5.937379   7.580372   7.943605   5.093097   6.772775
    29  H    5.701131   7.147259   7.800907   5.282261   7.245020
    30  H    5.895951   7.105803   7.498927   4.813420   5.963292
    31  H    4.626412   5.571142   6.471579   4.258220   6.054125
    32  O    4.164531   4.677095   5.321129   3.425956   4.364374
    33  O    6.350099   6.656143   7.391647   5.560202   6.254685
    34  H    7.131823   7.536412   8.288124   6.305970   7.085747
    35  Cu   2.936266   4.518482   4.793988   2.035721   3.842076
    36  Cl   4.532095   6.332093   6.094152   3.170889   4.163869
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.601238   0.000000
    13  C    4.182323   3.056337   0.000000
    14  H    4.057980   2.206153   2.105538   0.000000
    15  O    4.152145   3.291976   1.220357   3.082520   0.000000
    16  O    5.387532   4.201223   1.302851   2.674334   2.170460
    17  H    5.636787   4.368274   1.906808   2.458992   2.997630
    18  C    5.718661   5.343088   4.987812   6.346972   3.810921
    19  C    6.669832   6.713755   6.208452   7.728228   4.992458
    20  C    6.036481   6.665435   6.202125   7.749670   5.030822
    21  H    7.444500   7.376630   6.454564   8.139056   5.242089
    22  H    7.262210   7.286519   7.100845   8.477880   5.900598
    23  C    4.518679   5.245235   5.127577   6.471615   4.041968
    24  H    6.410320   7.118419   6.217751   7.950010   5.073427
    25  H    6.526022   7.376193   7.179547   8.629800   6.030936
    26  C    3.758111   5.115590   4.936271   6.226541   4.058186
    27  N    4.466803   4.467655   4.009275   5.444547   2.843617
    28  H    5.635641   5.138232   5.383960   6.426131   4.300407
    29  H    6.244646   5.479436   4.746179   6.169388   3.610923
    30  H    4.384728   5.138160   5.628949   6.680509   4.611050
    31  H    4.844963   4.841640   3.688622   5.423927   2.492081
    32  O    2.799376   4.221147   4.027945   5.189587   3.357729
    33  O    4.540572   6.270629   6.093750   7.375423   5.272095
    34  H    5.348313   6.955786   6.784463   8.132095   5.861186
    35  Cu   2.869053   2.479333   2.779392   3.662773   2.035289
    36  Cl   3.200239   2.960862   4.833067   4.980711   4.237108
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960777   0.000000
    18  C    5.844111   6.725670   0.000000
    19  C    6.995120   7.914939   1.542556   0.000000
    20  C    7.067400   7.954479   2.458892   1.546470   0.000000
    21  H    7.065114   8.014993   2.182295   1.084072   2.177525
    22  H    7.933616   8.838113   2.174304   1.084004   2.189707
    23  C    6.156698   6.970677   2.309936   2.399953   1.528960
    24  H    6.942763   7.842296   3.101362   2.183026   1.086494
    25  H    8.094249   8.963122   3.289072   2.198800   1.084368
    26  C    5.969833   6.687173   3.668205   3.811214   2.643149
    27  N    4.988543   5.840214   1.480239   2.401639   2.376684
    28  H    6.347353   7.163297   1.083629   2.187680   3.059594
    29  H    5.422650   6.317745   1.082290   2.214262   3.320520
    30  H    6.763207   7.524645   2.587748   2.786706   2.153121
    31  H    4.485300   5.388354   2.024477   2.689368   2.596250
    32  O    5.099773   5.724487   4.108405   4.614832   3.675371
    33  O    7.062165   7.751516   4.711564   4.494424   3.050109
    34  H    7.737287   8.480274   4.666276   4.154356   2.627746
    35  Cu   4.028139   4.673985   3.117907   4.351849   4.232635
    36  Cl   6.098364   6.625139   3.707822   4.827410   4.800700
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750434   0.000000
    23  C    3.219466   3.066621   0.000000
    24  H    2.324162   2.978826   2.164732   0.000000
    25  H    2.850072   2.362401   2.184519   1.759844   0.000000
    26  C    4.478105   4.528152   1.506544   2.809254   3.114836
    27  N    3.029745   3.239645   1.471498   2.825538   3.312860
    28  H    3.003386   2.347445   2.702489   3.908706   3.652524
    29  H    2.387504   2.841543   3.249308   3.741094   4.219623
    30  H    3.790724   3.108149   1.090035   3.040960   2.409175
    31  H    2.976938   3.699649   2.022309   2.639969   3.648391
    32  O    5.235148   5.399113   2.364043   3.782457   4.272548
    33  O    5.100700   5.107941   2.436147   3.028805   3.157370
    34  H    4.748470   4.646260   2.470754   2.637907   2.463981
    35  Cu   5.000757   5.048349   2.882443   4.653108   5.030021
    36  Cl   5.761671   5.074552   3.489123   5.603052   5.226261
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420837   0.000000
    28  H    4.073154   2.082026   0.000000
    29  H    4.468791   2.105547   1.760847   0.000000
    30  H    2.079558   2.068662   2.523500   3.628917   0.000000
    31  H    2.610321   1.014648   2.892838   2.278472   2.900078
    32  O    1.210295   2.664666   4.475903   4.739467   2.831605
    33  O    1.314407   3.622518   5.120423   5.563210   2.866143
    34  H    1.909963   3.831518   5.069473   5.574938   2.838606
    35  Cu   3.014836   2.013552   3.202458   3.438960   3.036679
    36  Cl   3.916076   3.213064   3.104336   4.311578   2.861606
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.748229   0.000000
    33  O    3.726662   2.188020   0.000000
    34  H    3.984531   3.002341   0.959422   0.000000
    35  Cu   2.437068   2.431562   4.307296   4.859630   0.000000
    36  Cl   4.099331   3.712392   4.985487   5.344935   2.274940
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.27D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.879688   -1.694263   -0.839235
      2          6           0        2.333954   -1.748447    0.573595
      3          6           0        3.761763   -0.450043   -0.816632
      4          1           0        2.068023   -1.586276   -1.552626
      5          1           0        3.438278   -2.588094   -1.092402
      6          6           0        3.003308    0.518576    0.122276
      7          1           0        3.935856   -0.033257   -1.802331
      8          1           0        4.726943   -0.672144   -0.375158
      9          7           0        2.060688   -0.316144    0.902352
     10          1           0        3.076012   -2.137991    1.263909
     11          1           0        1.424734   -2.326554    0.673524
     12          1           0        2.206550   -0.163869    1.889254
     13          6           0        2.220948    1.566956   -0.629721
     14          1           0        3.689310    1.038963    0.783937
     15          8           0        1.001024    1.597017   -0.617356
     16          8           0        2.860891    2.468556   -1.318930
     17          1           0        3.817260    2.395667   -1.262920
     18          6           0       -2.617753    1.717078    0.571406
     19          6           0       -3.968308    1.511641   -0.145027
     20          6           0       -3.819066    0.192337   -0.937954
     21          1           0       -4.185013    2.335402   -0.815600
     22          1           0       -4.775910    1.452616    0.575639
     23          6           0       -2.515001   -0.383134   -0.384813
     24          1           0       -3.728085    0.390051   -2.002426
     25          1           0       -4.660453   -0.474576   -0.785808
     26          6           0       -1.704546   -1.375359   -1.177485
     27          7           0       -1.677190    0.792813   -0.101039
     28          1           0       -2.671004    1.428429    1.614524
     29          1           0       -2.237825    2.728556    0.508809
     30          1           0       -2.709402   -0.869046    0.571364
     31          1           0       -1.432922    1.214098   -0.991185
     32          8           0       -0.495529   -1.365973   -1.122689
     33          8           0       -2.324886   -2.291619   -1.886930
     34          1           0       -3.280269   -2.206023   -1.866727
     35         29           0        0.121723    0.228653    0.606086
     36         17           0       -0.629321   -0.722910    2.531135
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5133007      0.2435283      0.2352861
 Leave Link  202 at Fri Feb 25 05:28:56 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42008-102.75235 -39.82109 -34.88763 -34.87650
 Alpha  occ. eigenvalues --  -34.85029 -19.80303 -19.78955 -19.76179 -19.73557
 Alpha  occ. eigenvalues --  -14.88106 -14.87963 -10.79782 -10.78134 -10.68172
 Alpha  occ. eigenvalues --  -10.67091 -10.64055 -10.63943 -10.62175 -10.61661
 Alpha  occ. eigenvalues --  -10.60534 -10.60527  -9.82994  -7.48075  -7.47749
 Alpha  occ. eigenvalues --   -7.47732  -4.80229  -3.25687  -3.23532  -3.18169
 Alpha  occ. eigenvalues --   -1.32074  -1.30061  -1.22932  -1.20876  -1.11268
 Alpha  occ. eigenvalues --   -1.10666  -0.92277  -0.91080  -0.89786  -0.88762
 Alpha  occ. eigenvalues --   -0.87106  -0.79002  -0.77840  -0.75191  -0.74667
 Alpha  occ. eigenvalues --   -0.71069  -0.70799  -0.67382  -0.66280  -0.65303
 Alpha  occ. eigenvalues --   -0.63797  -0.62831  -0.59963  -0.58990  -0.58451
 Alpha  occ. eigenvalues --   -0.57519  -0.56576  -0.56053  -0.55790  -0.55330
 Alpha  occ. eigenvalues --   -0.54553  -0.53918  -0.53714  -0.52927  -0.52300
 Alpha  occ. eigenvalues --   -0.51326  -0.49510  -0.47990  -0.47573  -0.46294
 Alpha  occ. eigenvalues --   -0.45431  -0.45326  -0.44594  -0.43927  -0.43404
 Alpha  occ. eigenvalues --   -0.43343  -0.42820  -0.41978  -0.40798  -0.40495
 Alpha  occ. eigenvalues --   -0.39686  -0.38614  -0.34679  -0.34545  -0.34163
 Alpha virt. eigenvalues --   -0.00547   0.00124   0.01226   0.01993   0.02034
 Alpha virt. eigenvalues --    0.02118   0.02831   0.03271   0.03353   0.04628
 Alpha virt. eigenvalues --    0.04882   0.05252   0.05369   0.05775   0.06097
 Alpha virt. eigenvalues --    0.06320   0.06485   0.07688   0.08233   0.08489
 Alpha virt. eigenvalues --    0.08766   0.09199   0.09702   0.09936   0.10062
 Alpha virt. eigenvalues --    0.10796   0.11369   0.11686   0.11959   0.12337
 Alpha virt. eigenvalues --    0.12706   0.13090   0.13450   0.13776   0.14115
 Alpha virt. eigenvalues --    0.14462   0.14653   0.14853   0.15386   0.15606
 Alpha virt. eigenvalues --    0.16144   0.16377   0.16600   0.16686   0.16809
 Alpha virt. eigenvalues --    0.17216   0.17637   0.17830   0.17962   0.18447
 Alpha virt. eigenvalues --    0.18646   0.18779   0.18986   0.19208   0.19491
 Alpha virt. eigenvalues --    0.19717   0.20187   0.20237   0.20558   0.21000
 Alpha virt. eigenvalues --    0.21209   0.21529   0.21741   0.22084   0.22260
 Alpha virt. eigenvalues --    0.22661   0.22887   0.23588   0.23863   0.24452
 Alpha virt. eigenvalues --    0.24792   0.25369   0.25544   0.26352   0.26515
 Alpha virt. eigenvalues --    0.27063   0.27675   0.28154   0.28809   0.28886
 Alpha virt. eigenvalues --    0.29278   0.29930   0.30874   0.31459   0.31797
 Alpha virt. eigenvalues --    0.32071   0.32627   0.32740   0.32941   0.33658
 Alpha virt. eigenvalues --    0.33846   0.34040   0.34573   0.34734   0.35771
 Alpha virt. eigenvalues --    0.36334   0.36827   0.37216   0.37916   0.38272
 Alpha virt. eigenvalues --    0.38596   0.39014   0.39091   0.39660   0.40161
 Alpha virt. eigenvalues --    0.40923   0.41111   0.41273   0.42853   0.43380
 Alpha virt. eigenvalues --    0.44017   0.44333   0.44766   0.45186   0.45652
 Alpha virt. eigenvalues --    0.46184   0.46612   0.46881   0.47688   0.48077
 Alpha virt. eigenvalues --    0.48340   0.49486   0.49916   0.50153   0.50638
 Alpha virt. eigenvalues --    0.52370   0.52592   0.54549   0.55463   0.56967
 Alpha virt. eigenvalues --    0.57929   0.58752   0.61846   0.63352   0.64987
 Alpha virt. eigenvalues --    0.67247   0.71522   0.74047   0.75113   0.76469
 Alpha virt. eigenvalues --    0.77063   0.77668   0.78654   0.78811   0.79728
 Alpha virt. eigenvalues --    0.80269   0.80752   0.81705   0.81745   0.82249
 Alpha virt. eigenvalues --    0.83728   0.83964   0.85082   0.85365   0.86241
 Alpha virt. eigenvalues --    0.87000   0.87671   0.89231   0.89760   0.90156
 Alpha virt. eigenvalues --    0.90913   0.93592   0.94833   0.95505   0.97793
 Alpha virt. eigenvalues --    0.98880   0.99929   1.00744   1.02827   1.03490
 Alpha virt. eigenvalues --    1.03775   1.05910   1.06381   1.08202   1.08430
 Alpha virt. eigenvalues --    1.10388   1.10878   1.11294   1.12124   1.12395
 Alpha virt. eigenvalues --    1.13522   1.14019   1.14310   1.15080   1.15275
 Alpha virt. eigenvalues --    1.18040   1.19236   1.19536   1.21496   1.21927
 Alpha virt. eigenvalues --    1.22227   1.23036   1.23174   1.24850   1.25975
 Alpha virt. eigenvalues --    1.26298   1.26714   1.29666   1.30240   1.30716
 Alpha virt. eigenvalues --    1.32099   1.32989   1.33842   1.34432   1.38554
 Alpha virt. eigenvalues --    1.40502   1.41201   1.41486   1.41601   1.43277
 Alpha virt. eigenvalues --    1.44203   1.45636   1.46349   1.48149   1.48677
 Alpha virt. eigenvalues --    1.49950   1.51611   1.52820   1.53186   1.54069
 Alpha virt. eigenvalues --    1.54793   1.56625   1.58028   1.61155   1.61614
 Alpha virt. eigenvalues --    1.64661   1.64918   1.66032   1.68903   1.70491
 Alpha virt. eigenvalues --    1.71132   1.73043   1.74404   1.76395   1.78152
 Alpha virt. eigenvalues --    1.78969   1.79882   1.80530   1.81643   1.84027
 Alpha virt. eigenvalues --    1.86812   1.87725   1.88320   1.89473   1.90305
 Alpha virt. eigenvalues --    1.90992   1.92287   1.92944   1.93517   1.95788
 Alpha virt. eigenvalues --    1.96686   1.97308   1.98941   2.00607   2.01128
 Alpha virt. eigenvalues --    2.02312   2.03817   2.04666   2.05894   2.06401
 Alpha virt. eigenvalues --    2.07374   2.07985   2.09142   2.11520   2.13690
 Alpha virt. eigenvalues --    2.14259   2.16169   2.17605   2.17923   2.19601
 Alpha virt. eigenvalues --    2.20473   2.22490   2.23395   2.24715   2.25280
 Alpha virt. eigenvalues --    2.25606   2.27498   2.30917   2.32570   2.33834
 Alpha virt. eigenvalues --    2.36096   2.37156   2.38578   2.39328   2.40749
 Alpha virt. eigenvalues --    2.41064   2.43312   2.44734   2.45803   2.46732
 Alpha virt. eigenvalues --    2.47423   2.48619   2.49583   2.51627   2.51887
 Alpha virt. eigenvalues --    2.52966   2.53441   2.54292   2.55580   2.56028
 Alpha virt. eigenvalues --    2.57325   2.57623   2.58879   2.58992   2.59528
 Alpha virt. eigenvalues --    2.61291   2.61601   2.62677   2.63473   2.63992
 Alpha virt. eigenvalues --    2.64971   2.66322   2.68400   2.68594   2.69212
 Alpha virt. eigenvalues --    2.69932   2.71146   2.72245   2.72751   2.73350
 Alpha virt. eigenvalues --    2.75014   2.75751   2.76550   2.77749   2.79047
 Alpha virt. eigenvalues --    2.81049   2.82511   2.83507   2.85163   2.86286
 Alpha virt. eigenvalues --    2.87568   2.89242   2.90041   2.91937   2.92431
 Alpha virt. eigenvalues --    2.92677   2.95835   2.96528   2.98185   2.99263
 Alpha virt. eigenvalues --    3.00863   3.02238   3.02553   3.05157   3.05309
 Alpha virt. eigenvalues --    3.06535   3.08584   3.11036   3.11823   3.13318
 Alpha virt. eigenvalues --    3.14854   3.18709   3.20356   3.23059   3.23722
 Alpha virt. eigenvalues --    3.26486   3.36954   3.39560   3.42571   3.45728
 Alpha virt. eigenvalues --    3.46425   3.49164   3.49778   3.52571   3.54866
 Alpha virt. eigenvalues --    3.56420   3.57370   3.61486   3.65096   3.67453
 Alpha virt. eigenvalues --    3.68878   3.69498   3.70790   3.73948   3.74878
 Alpha virt. eigenvalues --    3.77995   4.00485   4.10542   4.26335   4.52625
 Alpha virt. eigenvalues --    4.55173   4.58770   4.61144   4.61874   4.64465
 Alpha virt. eigenvalues --    4.67315   4.68326   4.70739   4.78439   4.84577
 Alpha virt. eigenvalues --    4.90401   4.95718   4.96031   4.99763   5.03585
 Alpha virt. eigenvalues --    5.15637  41.59587
  Beta  occ. eigenvalues -- -325.41968-102.75162 -39.79280 -34.84992 -34.84654
  Beta  occ. eigenvalues --  -34.84215 -19.80301 -19.78955 -19.76003 -19.73552
  Beta  occ. eigenvalues --  -14.87888 -14.87736 -10.79784 -10.78135 -10.68176
  Beta  occ. eigenvalues --  -10.67100 -10.64063 -10.63950 -10.62175 -10.61656
  Beta  occ. eigenvalues --  -10.60533 -10.60518  -9.82923  -7.47832  -7.47707
  Beta  occ. eigenvalues --   -7.47692  -4.73829  -3.16038  -3.15139  -3.14561
  Beta  occ. eigenvalues --   -1.31967  -1.30058  -1.22684  -1.20865  -1.10966
  Beta  occ. eigenvalues --   -1.10347  -0.92155  -0.90936  -0.89759  -0.88737
  Beta  occ. eigenvalues --   -0.86525  -0.78860  -0.77808  -0.75020  -0.74628
  Beta  occ. eigenvalues --   -0.70952  -0.70734  -0.67284  -0.65405  -0.65146
  Beta  occ. eigenvalues --   -0.62868  -0.60077  -0.59711  -0.58211  -0.57361
  Beta  occ. eigenvalues --   -0.56335  -0.56002  -0.55460  -0.54779  -0.53544
  Beta  occ. eigenvalues --   -0.52918  -0.52247  -0.51100  -0.50823  -0.50541
  Beta  occ. eigenvalues --   -0.49222  -0.47763  -0.47239  -0.46168  -0.45431
  Beta  occ. eigenvalues --   -0.45164  -0.44761  -0.43860  -0.43582  -0.43355
  Beta  occ. eigenvalues --   -0.42831  -0.41801  -0.41016  -0.40737  -0.39025
  Beta  occ. eigenvalues --   -0.38632  -0.37686  -0.34404  -0.34241
  Beta virt. eigenvalues --   -0.03936  -0.00499   0.00142   0.01275   0.02004
  Beta virt. eigenvalues --    0.02037   0.02126   0.02846   0.03294   0.03360
  Beta virt. eigenvalues --    0.04655   0.04890   0.05279   0.05376   0.05780
  Beta virt. eigenvalues --    0.06115   0.06328   0.06505   0.07704   0.08294
  Beta virt. eigenvalues --    0.08509   0.08779   0.09204   0.09718   0.09990
  Beta virt. eigenvalues --    0.10103   0.10825   0.11401   0.11720   0.11981
  Beta virt. eigenvalues --    0.12341   0.12712   0.13127   0.13489   0.13802
  Beta virt. eigenvalues --    0.14130   0.14519   0.14678   0.14906   0.15430
  Beta virt. eigenvalues --    0.15643   0.16177   0.16391   0.16621   0.16705
  Beta virt. eigenvalues --    0.16921   0.17222   0.17652   0.17879   0.18068
  Beta virt. eigenvalues --    0.18475   0.18668   0.18826   0.19009   0.19216
  Beta virt. eigenvalues --    0.19534   0.19734   0.20196   0.20248   0.20630
  Beta virt. eigenvalues --    0.21019   0.21225   0.21560   0.21767   0.22108
  Beta virt. eigenvalues --    0.22323   0.22687   0.22935   0.23608   0.23899
  Beta virt. eigenvalues --    0.24522   0.24823   0.25401   0.25599   0.26397
  Beta virt. eigenvalues --    0.26545   0.27089   0.27728   0.28225   0.28832
  Beta virt. eigenvalues --    0.28930   0.29340   0.29974   0.30933   0.31480
  Beta virt. eigenvalues --    0.31837   0.32119   0.32672   0.32767   0.32992
  Beta virt. eigenvalues --    0.33698   0.33877   0.34096   0.34629   0.34774
  Beta virt. eigenvalues --    0.35842   0.36369   0.36913   0.37237   0.37956
  Beta virt. eigenvalues --    0.38355   0.38663   0.39037   0.39172   0.39694
  Beta virt. eigenvalues --    0.40206   0.40961   0.41169   0.41371   0.42873
  Beta virt. eigenvalues --    0.43417   0.44067   0.44357   0.44816   0.45255
  Beta virt. eigenvalues --    0.45735   0.46220   0.46661   0.46909   0.47715
  Beta virt. eigenvalues --    0.48102   0.48372   0.49572   0.50062   0.50196
  Beta virt. eigenvalues --    0.50704   0.52439   0.52628   0.54650   0.55610
  Beta virt. eigenvalues --    0.57048   0.58021   0.58839   0.62098   0.63537
  Beta virt. eigenvalues --    0.65328   0.67488   0.71899   0.74157   0.75136
  Beta virt. eigenvalues --    0.76481   0.77151   0.77765   0.78724   0.78836
  Beta virt. eigenvalues --    0.79760   0.80300   0.80779   0.81763   0.81835
  Beta virt. eigenvalues --    0.82312   0.83786   0.83983   0.85113   0.85399
  Beta virt. eigenvalues --    0.86277   0.87045   0.87782   0.89268   0.89861
  Beta virt. eigenvalues --    0.90371   0.91032   0.93674   0.94889   0.95636
  Beta virt. eigenvalues --    0.97843   0.99026   1.00088   1.00792   1.02882
  Beta virt. eigenvalues --    1.03808   1.03860   1.05991   1.06613   1.08306
  Beta virt. eigenvalues --    1.08727   1.10450   1.10964   1.11445   1.12385
  Beta virt. eigenvalues --    1.12547   1.13567   1.14127   1.14459   1.15196
  Beta virt. eigenvalues --    1.15461   1.18092   1.19293   1.19606   1.21528
  Beta virt. eigenvalues --    1.21984   1.22299   1.23107   1.23227   1.24918
  Beta virt. eigenvalues --    1.26040   1.26425   1.26750   1.29769   1.30354
  Beta virt. eigenvalues --    1.30792   1.32173   1.33032   1.33934   1.34483
  Beta virt. eigenvalues --    1.38668   1.40561   1.41267   1.41558   1.41685
  Beta virt. eigenvalues --    1.43381   1.44343   1.45752   1.46579   1.48187
  Beta virt. eigenvalues --    1.48733   1.50014   1.51749   1.52887   1.53277
  Beta virt. eigenvalues --    1.54266   1.54830   1.56737   1.58125   1.61244
  Beta virt. eigenvalues --    1.61747   1.64803   1.64982   1.66116   1.69004
  Beta virt. eigenvalues --    1.70544   1.71151   1.73113   1.74491   1.76512
  Beta virt. eigenvalues --    1.78243   1.79090   1.79987   1.80642   1.81849
  Beta virt. eigenvalues --    1.84361   1.86910   1.87816   1.88428   1.89515
  Beta virt. eigenvalues --    1.90403   1.91104   1.92368   1.93171   1.93600
  Beta virt. eigenvalues --    1.95875   1.96826   1.97356   1.98998   2.00756
  Beta virt. eigenvalues --    2.01231   2.02388   2.03882   2.04789   2.06046
  Beta virt. eigenvalues --    2.06576   2.07446   2.08082   2.09226   2.11592
  Beta virt. eigenvalues --    2.13951   2.14308   2.16252   2.17707   2.18038
  Beta virt. eigenvalues --    2.19801   2.20546   2.22588   2.23580   2.24911
  Beta virt. eigenvalues --    2.25348   2.25696   2.27762   2.31019   2.32625
  Beta virt. eigenvalues --    2.33902   2.36306   2.37245   2.38679   2.39546
  Beta virt. eigenvalues --    2.40998   2.41212   2.43661   2.44963   2.45969
  Beta virt. eigenvalues --    2.47040   2.47798   2.48782   2.49710   2.51989
  Beta virt. eigenvalues --    2.52400   2.53328   2.53682   2.54630   2.55752
  Beta virt. eigenvalues --    2.56228   2.57553   2.57911   2.58995   2.59098
  Beta virt. eigenvalues --    2.59854   2.61693   2.61825   2.62857   2.63638
  Beta virt. eigenvalues --    2.64227   2.65162   2.66512   2.68485   2.68817
  Beta virt. eigenvalues --    2.69428   2.70120   2.71377   2.72345   2.73420
  Beta virt. eigenvalues --    2.73826   2.75463   2.75972   2.76661   2.77929
  Beta virt. eigenvalues --    2.79261   2.81188   2.82671   2.83659   2.85817
  Beta virt. eigenvalues --    2.86592   2.88024   2.89344   2.90184   2.92365
  Beta virt. eigenvalues --    2.92490   2.92809   2.96220   2.96657   2.98355
  Beta virt. eigenvalues --    2.99812   3.01413   3.02338   3.03253   3.05443
  Beta virt. eigenvalues --    3.05714   3.06963   3.09054   3.11761   3.12069
  Beta virt. eigenvalues --    3.14015   3.15063   3.19027   3.20530   3.23117
  Beta virt. eigenvalues --    3.23922   3.26520   3.37138   3.39593   3.42587
  Beta virt. eigenvalues --    3.45746   3.46438   3.49184   3.49813   3.52597
  Beta virt. eigenvalues --    3.54888   3.56446   3.57380   3.61536   3.65106
  Beta virt. eigenvalues --    3.67475   3.68908   3.69508   3.70807   3.74058
  Beta virt. eigenvalues --    3.74961   3.78018   4.01014   4.12099   4.27962
  Beta virt. eigenvalues --    4.52653   4.55267   4.58871   4.61289   4.61950
  Beta virt. eigenvalues --    4.64478   4.67354   4.68354   4.70778   4.78513
  Beta virt. eigenvalues --    4.84637   4.90432   4.95740   4.96090   4.99872
  Beta virt. eigenvalues --    5.03604   5.15738  41.61423
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.572752   0.233766  -0.065218   0.399647   0.383131  -0.228138
     2  C    0.233766   5.433749   0.008881  -0.068877  -0.019368  -0.238960
     3  C   -0.065218   0.008881   6.125497  -0.053064  -0.007113  -0.322909
     4  H    0.399647  -0.068877  -0.053064   0.565903  -0.040149  -0.032622
     5  H    0.383131  -0.019368  -0.007113  -0.040149   0.507527  -0.017095
     6  C   -0.228138  -0.238960  -0.322909  -0.032622  -0.017095   7.646804
     7  H   -0.012111   0.006729   0.399703  -0.007408   0.001255  -0.030626
     8  H   -0.027789  -0.022213   0.411692   0.018834  -0.012994  -0.082925
     9  N   -0.183662   0.220858   0.089177   0.028536   0.014257  -0.399424
    10  H   -0.025170   0.357381  -0.012079   0.018004  -0.014018   0.022731
    11  H   -0.006440   0.399279   0.007868  -0.013779   0.001820  -0.012784
    12  H    0.051949  -0.043676  -0.031808   0.000508   0.003429  -0.078723
    13  C    0.128888   0.071378  -0.015996   0.002973   0.013380  -0.987302
    14  H    0.003161   0.004859  -0.058067  -0.005206  -0.001796   0.581596
    15  O    0.008400   0.013443   0.003360  -0.008258   0.001661  -0.074109
    16  O   -0.006926  -0.000987   0.001895   0.003618  -0.001337  -0.090988
    17  H   -0.007552   0.004054   0.021453   0.001240   0.000102   0.002610
    18  C   -0.000821  -0.004239   0.002098   0.001143   0.000052  -0.021530
    19  C    0.002656  -0.005988  -0.003224  -0.000699   0.000031   0.005341
    20  C   -0.005188   0.004728   0.006414   0.004303  -0.000380  -0.014244
    21  H   -0.000068   0.000072   0.000244  -0.000169   0.000007  -0.000004
    22  H    0.000051  -0.000001  -0.000158   0.000084  -0.000002  -0.000093
    23  C    0.074445  -0.080293  -0.034627  -0.001063   0.000555   0.024773
    24  H    0.000416  -0.000491  -0.000168   0.000057   0.000008  -0.000564
    25  H   -0.000207  -0.000154   0.000103  -0.000120  -0.000026   0.000310
    26  C   -0.070351   0.073365   0.035223  -0.004900   0.000048  -0.001278
    27  N   -0.009176  -0.019732  -0.017378   0.005345  -0.001517   0.038910
    28  H   -0.000226   0.000545   0.000925  -0.000309   0.000036  -0.001693
    29  H    0.000792  -0.000983  -0.000935   0.000290  -0.000004   0.000033
    30  H    0.004662  -0.001771  -0.000461  -0.001171   0.000393  -0.000944
    31  H    0.000157   0.000513  -0.001289  -0.000638   0.000190  -0.000909
    32  O   -0.003821   0.006157   0.018895  -0.005412   0.001718  -0.012478
    33  O   -0.004271   0.001586   0.001618  -0.002320  -0.000269   0.000385
    34  H   -0.000208   0.000934  -0.000081   0.001130   0.000037  -0.000796
    35  Cu   0.124179  -0.307243  -0.191141   0.006847  -0.005639   0.469559
    36  Cl   0.001744   0.000042   0.002595   0.000689   0.000699  -0.049132
               7          8          9         10         11         12
     1  C   -0.012111  -0.027789  -0.183662  -0.025170  -0.006440   0.051949
     2  C    0.006729  -0.022213   0.220858   0.357381   0.399279  -0.043676
     3  C    0.399703   0.411692   0.089177  -0.012079   0.007868  -0.031808
     4  H   -0.007408   0.018834   0.028536   0.018004  -0.013779   0.000508
     5  H    0.001255  -0.012994   0.014257  -0.014018   0.001820   0.003429
     6  C   -0.030626  -0.082925  -0.399424   0.022731  -0.012784  -0.078723
     7  H    0.525718  -0.042320   0.000961   0.003417  -0.004170  -0.002370
     8  H   -0.042320   0.535839   0.018458   0.007568   0.002199   0.001693
     9  N    0.000961   0.018458   7.615116  -0.042759  -0.039633   0.306011
    10  H    0.003417   0.007568  -0.042759   0.543944  -0.044938  -0.008778
    11  H   -0.004170   0.002199  -0.039633  -0.044938   0.530512   0.003458
    12  H   -0.002370   0.001693   0.306011  -0.008778   0.003458   0.332442
    13  C   -0.043226   0.019065   0.232968  -0.016836   0.013319   0.030664
    14  H    0.014152  -0.027081  -0.092751   0.003122  -0.001260  -0.012789
    15  O    0.005652  -0.002782   0.017380  -0.001823   0.000542  -0.003700
    16  O    0.003502   0.000057   0.009392   0.000365  -0.000577   0.000365
    17  H   -0.001600   0.001405   0.005789   0.000196   0.000152   0.000346
    18  C   -0.000873   0.000342  -0.028007   0.000127   0.000684   0.001437
    19  C   -0.000050  -0.000036  -0.010247  -0.000081   0.001191   0.000177
    20  C   -0.000412   0.000264  -0.009951   0.000273  -0.000079   0.000468
    21  H    0.000025  -0.000001   0.000263  -0.000007  -0.000034   0.000018
    22  H   -0.000011  -0.000001  -0.000171   0.000014   0.000032  -0.000018
    23  C   -0.001098   0.000060  -0.027540   0.000448   0.006483   0.005446
    24  H   -0.000026   0.000000   0.000448  -0.000008  -0.000147   0.000097
    25  H    0.000003   0.000007  -0.000858  -0.000004  -0.000005  -0.000058
    26  C    0.001077  -0.000151   0.044549  -0.000908  -0.011714  -0.007179
    27  N   -0.001464   0.000857  -0.057737   0.001172   0.001421  -0.002605
    28  H    0.000045   0.000007   0.001436  -0.000093  -0.000282   0.000609
    29  H   -0.000100  -0.000008   0.000037   0.000035   0.000101   0.000148
    30  H    0.000119  -0.000085   0.008751  -0.000220   0.000358   0.001116
    31  H    0.000309  -0.000159  -0.002293   0.000114  -0.000191   0.000869
    32  O    0.000523   0.000124  -0.010991   0.001228  -0.012554   0.001018
    33  O    0.000064   0.000047  -0.000329  -0.000074  -0.001167  -0.000001
    34  H   -0.000051  -0.000008   0.001093   0.000049   0.000430  -0.000028
    35  Cu   0.003845   0.012955  -0.342644   0.033132  -0.012382   0.011927
    36  Cl  -0.001263   0.000677   0.027416  -0.002767   0.006627   0.009488
              13         14         15         16         17         18
     1  C    0.128888   0.003161   0.008400  -0.006926  -0.007552  -0.000821
     2  C    0.071378   0.004859   0.013443  -0.000987   0.004054  -0.004239
     3  C   -0.015996  -0.058067   0.003360   0.001895   0.021453   0.002098
     4  H    0.002973  -0.005206  -0.008258   0.003618   0.001240   0.001143
     5  H    0.013380  -0.001796   0.001661  -0.001337   0.000102   0.000052
     6  C   -0.987302   0.581596  -0.074109  -0.090988   0.002610  -0.021530
     7  H   -0.043226   0.014152   0.005652   0.003502  -0.001600  -0.000873
     8  H    0.019065  -0.027081  -0.002782   0.000057   0.001405   0.000342
     9  N    0.232968  -0.092751   0.017380   0.009392   0.005789  -0.028007
    10  H   -0.016836   0.003122  -0.001823   0.000365   0.000196   0.000127
    11  H    0.013319  -0.001260   0.000542  -0.000577   0.000152   0.000684
    12  H    0.030664  -0.012789  -0.003700   0.000365   0.000346   0.001437
    13  C    6.053638  -0.181091   0.264857   0.368963  -0.028721   0.011677
    14  H   -0.181091   0.509761   0.007862  -0.002064  -0.009607  -0.001257
    15  O    0.264857   0.007862   8.070271  -0.066926   0.006263  -0.024161
    16  O    0.368963  -0.002064  -0.066926   7.991400   0.224871   0.000375
    17  H   -0.028721  -0.009607   0.006263   0.224871   0.335885  -0.000137
    18  C    0.011677  -0.001257  -0.024161   0.000375  -0.000137   5.505230
    19  C    0.000059   0.000061   0.000367   0.000200  -0.000063   0.290704
    20  C    0.000713  -0.000425  -0.010222  -0.000280  -0.000059   0.067660
    21  H    0.000564  -0.000017   0.000644   0.000030   0.000022  -0.057383
    22  H   -0.000096   0.000012  -0.000198  -0.000005  -0.000009  -0.047359
    23  C    0.000339   0.000536   0.026025   0.001702  -0.000136  -0.492091
    24  H   -0.000458  -0.000005  -0.000129   0.000029  -0.000029  -0.007547
    25  H   -0.000226   0.000007  -0.000491  -0.000025  -0.000005   0.002897
    26  C   -0.001355   0.000015  -0.006797   0.000030   0.000280   0.163578
    27  N   -0.028678   0.002246  -0.010171  -0.005887  -0.001323   0.195338
    28  H    0.002234  -0.000155   0.001884   0.000084   0.000072   0.400482
    29  H   -0.001580   0.000094  -0.001050   0.000142  -0.000081   0.375317
    30  H    0.003049   0.000000   0.003681   0.000351   0.000072  -0.055968
    31  H   -0.000140  -0.000019   0.011195  -0.002429   0.000921  -0.042582
    32  O   -0.008331  -0.000215  -0.008200   0.000568   0.000052   0.006271
    33  O    0.000505   0.000036   0.000417   0.000002   0.000017  -0.010246
    34  H    0.000785  -0.000025   0.000320   0.000022   0.000011   0.003751
    35  Cu  -0.552523   0.038601   0.194763  -0.037846  -0.009845  -0.147451
    36  Cl  -0.020026  -0.007561   0.004488  -0.000221  -0.000038   0.035342
              19         20         21         22         23         24
     1  C    0.002656  -0.005188  -0.000068   0.000051   0.074445   0.000416
     2  C   -0.005988   0.004728   0.000072  -0.000001  -0.080293  -0.000491
     3  C   -0.003224   0.006414   0.000244  -0.000158  -0.034627  -0.000168
     4  H   -0.000699   0.004303  -0.000169   0.000084  -0.001063   0.000057
     5  H    0.000031  -0.000380   0.000007  -0.000002   0.000555   0.000008
     6  C    0.005341  -0.014244  -0.000004  -0.000093   0.024773  -0.000564
     7  H   -0.000050  -0.000412   0.000025  -0.000011  -0.001098  -0.000026
     8  H   -0.000036   0.000264  -0.000001  -0.000001   0.000060   0.000000
     9  N   -0.010247  -0.009951   0.000263  -0.000171  -0.027540   0.000448
    10  H   -0.000081   0.000273  -0.000007   0.000014   0.000448  -0.000008
    11  H    0.001191  -0.000079  -0.000034   0.000032   0.006483  -0.000147
    12  H    0.000177   0.000468   0.000018  -0.000018   0.005446   0.000097
    13  C    0.000059   0.000713   0.000564  -0.000096   0.000339  -0.000458
    14  H    0.000061  -0.000425  -0.000017   0.000012   0.000536  -0.000005
    15  O    0.000367  -0.010222   0.000644  -0.000198   0.026025  -0.000129
    16  O    0.000200  -0.000280   0.000030  -0.000005   0.001702   0.000029
    17  H   -0.000063  -0.000059   0.000022  -0.000009  -0.000136  -0.000029
    18  C    0.290704   0.067660  -0.057383  -0.047359  -0.492091  -0.007547
    19  C    5.355109   0.076710   0.399459   0.417030   0.309225  -0.041624
    20  C    0.076710   6.547775  -0.064152  -0.014827  -1.053826   0.390578
    21  H    0.399459  -0.064152   0.538534  -0.037054   0.005700  -0.013915
    22  H    0.417030  -0.014827  -0.037054   0.523256  -0.008224   0.009506
    23  C    0.309225  -1.053826   0.005700  -0.008224  10.395255  -0.000046
    24  H   -0.041624   0.390578  -0.013915   0.009506  -0.000046   0.533684
    25  H    0.000647   0.394611   0.006870  -0.013117  -0.093127  -0.047043
    26  C   -0.140632   0.159741   0.006000   0.004187  -2.201842  -0.046580
    27  N   -0.195743   0.077966   0.028504   0.015451  -1.556545   0.000981
    28  H   -0.061366   0.022912   0.019740  -0.019377  -0.091825  -0.004203
    29  H   -0.009025   0.015458  -0.022307   0.011805   0.063069   0.005778
    30  H    0.015651  -0.028440   0.001769   0.001016   0.547353   0.013334
    31  H   -0.010437   0.005211   0.012213  -0.001253  -0.275902  -0.003284
    32  O    0.001183   0.004190  -0.000621   0.000528  -0.069551   0.005091
    33  O    0.009952  -0.023025   0.000590  -0.000101   0.059177   0.001295
    34  H    0.007534  -0.005960  -0.000217   0.000504   0.001476  -0.004506
    35  Cu  -0.112608  -0.203393   0.004840  -0.012466   0.507623   0.009876
    36  Cl  -0.009698   0.051541  -0.000556   0.002245  -0.138936   0.000305
              25         26         27         28         29         30
     1  C   -0.000207  -0.070351  -0.009176  -0.000226   0.000792   0.004662
     2  C   -0.000154   0.073365  -0.019732   0.000545  -0.000983  -0.001771
     3  C    0.000103   0.035223  -0.017378   0.000925  -0.000935  -0.000461
     4  H   -0.000120  -0.004900   0.005345  -0.000309   0.000290  -0.001171
     5  H   -0.000026   0.000048  -0.001517   0.000036  -0.000004   0.000393
     6  C    0.000310  -0.001278   0.038910  -0.001693   0.000033  -0.000944
     7  H    0.000003   0.001077  -0.001464   0.000045  -0.000100   0.000119
     8  H    0.000007  -0.000151   0.000857   0.000007  -0.000008  -0.000085
     9  N   -0.000858   0.044549  -0.057737   0.001436   0.000037   0.008751
    10  H   -0.000004  -0.000908   0.001172  -0.000093   0.000035  -0.000220
    11  H   -0.000005  -0.011714   0.001421  -0.000282   0.000101   0.000358
    12  H   -0.000058  -0.007179  -0.002605   0.000609   0.000148   0.001116
    13  C   -0.000226  -0.001355  -0.028678   0.002234  -0.001580   0.003049
    14  H    0.000007   0.000015   0.002246  -0.000155   0.000094   0.000000
    15  O   -0.000491  -0.006797  -0.010171   0.001884  -0.001050   0.003681
    16  O   -0.000025   0.000030  -0.005887   0.000084   0.000142   0.000351
    17  H   -0.000005   0.000280  -0.001323   0.000072  -0.000081   0.000072
    18  C    0.002897   0.163578   0.195338   0.400482   0.375317  -0.055968
    19  C    0.000647  -0.140632  -0.195743  -0.061366  -0.009025   0.015651
    20  C    0.394611   0.159741   0.077966   0.022912   0.015458  -0.028440
    21  H    0.006870   0.006000   0.028504   0.019740  -0.022307   0.001769
    22  H   -0.013117   0.004187   0.015451  -0.019377   0.011805   0.001016
    23  C   -0.093127  -2.201842  -1.556545  -0.091825   0.063069   0.547353
    24  H   -0.047043  -0.046580   0.000981  -0.004203   0.005778   0.013334
    25  H    0.541549   0.054659   0.033909   0.005079  -0.004067  -0.028340
    26  C    0.054659   6.713565   0.747156   0.019789  -0.022247  -0.218407
    27  N    0.033909   0.747156   8.375141   0.020165  -0.052599  -0.117037
    28  H    0.005079   0.019789   0.020165   0.543019  -0.052544  -0.002010
    29  H   -0.004067  -0.022247  -0.052599  -0.052544   0.537437   0.003996
    30  H   -0.028340  -0.218407  -0.117037  -0.002010   0.003996   0.529043
    31  H    0.002106   0.090500   0.446601   0.017560  -0.017216  -0.003778
    32  O   -0.004689   0.320684  -0.019745   0.000043   0.000809   0.018063
    33  O    0.000783   0.171744  -0.008193   0.000111   0.000082  -0.000384
    34  H   -0.006412  -0.005139   0.003787  -0.000342   0.000328  -0.004767
    35  Cu  -0.013511  -0.328264  -0.577171  -0.005257  -0.002460   0.084056
    36  Cl   0.001934   0.029334   0.111403   0.004945  -0.002915  -0.016288
              31         32         33         34         35         36
     1  C    0.000157  -0.003821  -0.004271  -0.000208   0.124179   0.001744
     2  C    0.000513   0.006157   0.001586   0.000934  -0.307243   0.000042
     3  C   -0.001289   0.018895   0.001618  -0.000081  -0.191141   0.002595
     4  H   -0.000638  -0.005412  -0.002320   0.001130   0.006847   0.000689
     5  H    0.000190   0.001718  -0.000269   0.000037  -0.005639   0.000699
     6  C   -0.000909  -0.012478   0.000385  -0.000796   0.469559  -0.049132
     7  H    0.000309   0.000523   0.000064  -0.000051   0.003845  -0.001263
     8  H   -0.000159   0.000124   0.000047  -0.000008   0.012955   0.000677
     9  N   -0.002293  -0.010991  -0.000329   0.001093  -0.342644   0.027416
    10  H    0.000114   0.001228  -0.000074   0.000049   0.033132  -0.002767
    11  H   -0.000191  -0.012554  -0.001167   0.000430  -0.012382   0.006627
    12  H    0.000869   0.001018  -0.000001  -0.000028   0.011927   0.009488
    13  C   -0.000140  -0.008331   0.000505   0.000785  -0.552523  -0.020026
    14  H   -0.000019  -0.000215   0.000036  -0.000025   0.038601  -0.007561
    15  O    0.011195  -0.008200   0.000417   0.000320   0.194763   0.004488
    16  O   -0.002429   0.000568   0.000002   0.000022  -0.037846  -0.000221
    17  H    0.000921   0.000052   0.000017   0.000011  -0.009845  -0.000038
    18  C   -0.042582   0.006271  -0.010246   0.003751  -0.147451   0.035342
    19  C   -0.010437   0.001183   0.009952   0.007534  -0.112608  -0.009698
    20  C    0.005211   0.004190  -0.023025  -0.005960  -0.203393   0.051541
    21  H    0.012213  -0.000621   0.000590  -0.000217   0.004840  -0.000556
    22  H   -0.001253   0.000528  -0.000101   0.000504  -0.012466   0.002245
    23  C   -0.275902  -0.069551   0.059177   0.001476   0.507623  -0.138936
    24  H   -0.003284   0.005091   0.001295  -0.004506   0.009876   0.000305
    25  H    0.002106  -0.004689   0.000783  -0.006412  -0.013511   0.001934
    26  C    0.090500   0.320684   0.171744  -0.005139  -0.328264   0.029334
    27  N    0.446601  -0.019745  -0.008193   0.003787  -0.577171   0.111403
    28  H    0.017560   0.000043   0.000111  -0.000342  -0.005257   0.004945
    29  H   -0.017216   0.000809   0.000082   0.000328  -0.002460  -0.002915
    30  H   -0.003778   0.018063  -0.000384  -0.004767   0.084056  -0.016288
    31  H    0.356076  -0.005165  -0.002054   0.001159   0.003500   0.004468
    32  O   -0.005165   8.265154  -0.080144   0.012571   0.083261  -0.019748
    33  O   -0.002054  -0.080144   8.093098   0.201821  -0.011721  -0.000654
    34  H    0.001159   0.012571   0.201821   0.356196  -0.006664  -0.000664
    35  Cu   0.003500   0.083261  -0.011721  -0.006664  30.234703  -0.015541
    36  Cl   0.004468  -0.019748  -0.000654  -0.000664  -0.015541  17.538371
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000724   0.000772   0.003194  -0.000222   0.000025   0.002429
     2  C    0.000772  -0.007209  -0.002180   0.000410  -0.000677   0.015313
     3  C    0.003194  -0.002180  -0.010235  -0.000322   0.000695  -0.005556
     4  H   -0.000222   0.000410  -0.000322  -0.000192   0.000024   0.000614
     5  H    0.000025  -0.000677   0.000695   0.000024  -0.000334   0.000628
     6  C    0.002429   0.015313  -0.005556   0.000614   0.000628  -0.089812
     7  H    0.000238   0.000041   0.001252   0.000053   0.000106  -0.005583
     8  H   -0.000139  -0.000008  -0.000031  -0.000072   0.000052   0.000023
     9  N   -0.002688  -0.014333   0.002192   0.000237  -0.000403   0.029253
    10  H    0.000618   0.002517  -0.002610   0.000218  -0.000011  -0.000895
    11  H    0.000020  -0.001497   0.001940  -0.000218  -0.000026   0.000876
    12  H   -0.000383  -0.000039   0.000180  -0.000064  -0.000006   0.002944
    13  C   -0.004868  -0.008328   0.009536   0.000024  -0.000922   0.085143
    14  H    0.000303   0.001013  -0.001458   0.000098   0.000029  -0.005350
    15  O    0.000058  -0.001034   0.007639  -0.000315   0.000098  -0.022764
    16  O    0.000166  -0.000192   0.001765  -0.000041   0.000025  -0.005497
    17  H    0.000012   0.000082  -0.001320   0.000027  -0.000013   0.001747
    18  C   -0.000015   0.000157   0.000290  -0.000024  -0.000002   0.001921
    19  C   -0.000022   0.000145  -0.000108   0.000000   0.000003  -0.000348
    20  C    0.000042  -0.000077   0.000459  -0.000123  -0.000016   0.002556
    21  H    0.000002  -0.000001   0.000006   0.000000   0.000000  -0.000077
    22  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000036
    23  C    0.000012   0.001715  -0.003266   0.000309   0.000048  -0.004948
    24  H   -0.000010  -0.000005  -0.000020   0.000001  -0.000001   0.000148
    25  H    0.000006   0.000014   0.000005  -0.000002   0.000001  -0.000027
    26  C   -0.000900  -0.001634   0.002934  -0.000222  -0.000147   0.005123
    27  N   -0.001053  -0.000313   0.001750  -0.000204  -0.000069   0.009475
    28  H    0.000001  -0.000080   0.000047  -0.000002  -0.000002   0.000115
    29  H   -0.000002   0.000043  -0.000075  -0.000003   0.000001   0.000069
    30  H    0.000050  -0.000065  -0.000084   0.000007   0.000002  -0.000568
    31  H    0.000056  -0.000119   0.000437  -0.000021   0.000006  -0.000832
    32  O    0.000246   0.000838  -0.000153  -0.000111   0.000056  -0.002068
    33  O    0.000052   0.000010  -0.000016  -0.000014   0.000005  -0.000128
    34  H   -0.000027   0.000000   0.000000   0.000001  -0.000004   0.000065
    35  Cu   0.003920   0.010994  -0.010205   0.000182   0.000620  -0.018846
    36  Cl   0.000206  -0.001434   0.002105  -0.000101   0.000008  -0.001074
               7          8          9         10         11         12
     1  C    0.000238  -0.000139  -0.002688   0.000618   0.000020  -0.000383
     2  C    0.000041  -0.000008  -0.014333   0.002517  -0.001497  -0.000039
     3  C    0.001252  -0.000031   0.002192  -0.002610   0.001940   0.000180
     4  H    0.000053  -0.000072   0.000237   0.000218  -0.000218  -0.000064
     5  H    0.000106   0.000052  -0.000403  -0.000011  -0.000026  -0.000006
     6  C   -0.005583   0.000023   0.029253  -0.000895   0.000876   0.002944
     7  H    0.000066   0.000118   0.001293  -0.000240   0.000136   0.000124
     8  H    0.000118  -0.000217  -0.000029   0.000056   0.000047  -0.000083
     9  N    0.001293  -0.000029   0.148045  -0.000805  -0.002648  -0.003222
    10  H   -0.000240   0.000056  -0.000805   0.003336  -0.000584   0.000309
    11  H    0.000136   0.000047  -0.002648  -0.000584   0.002510  -0.000084
    12  H    0.000124  -0.000083  -0.003222   0.000309  -0.000084  -0.003666
    13  C    0.003750   0.000274  -0.025299   0.002262  -0.002086  -0.001617
    14  H   -0.000518   0.000075   0.001347  -0.000343   0.000122   0.000382
    15  O   -0.000315   0.000214  -0.022567  -0.000244   0.000284   0.000810
    16  O   -0.000057   0.000073   0.000161  -0.000021   0.000031   0.000069
    17  H   -0.000036  -0.000017   0.000011   0.000000  -0.000020   0.000011
    18  C    0.000026   0.000004  -0.001707   0.000079  -0.000023  -0.000057
    19  C    0.000002  -0.000003   0.000853  -0.000010  -0.000016   0.000017
    20  C    0.000062   0.000005  -0.003184   0.000127  -0.000094  -0.000095
    21  H   -0.000002   0.000000  -0.000027  -0.000001   0.000003   0.000003
    22  H    0.000001   0.000000   0.000018   0.000000  -0.000005  -0.000001
    23  C   -0.000103  -0.000075   0.010295  -0.000130   0.000108  -0.000128
    24  H    0.000005  -0.000001   0.000018   0.000002  -0.000008  -0.000006
    25  H   -0.000001   0.000000  -0.000007   0.000001   0.000009   0.000001
    26  C    0.000199   0.000050  -0.005378   0.000296  -0.000782   0.000020
    27  N    0.000256  -0.000006   0.002746   0.000365  -0.000872  -0.000300
    28  H   -0.000001   0.000002  -0.000644   0.000011   0.000007   0.000001
    29  H    0.000007  -0.000004   0.000272   0.000001  -0.000002  -0.000025
    30  H   -0.000011   0.000000  -0.000024  -0.000049   0.000034   0.000018
    31  H   -0.000025   0.000016  -0.000928  -0.000017   0.000030   0.000062
    32  O   -0.000061  -0.000018  -0.001966   0.000012   0.000400  -0.000002
    33  O   -0.000006  -0.000001   0.000005   0.000001   0.000042   0.000000
    34  H    0.000003   0.000000  -0.000020   0.000004  -0.000027  -0.000002
    35  Cu  -0.000453  -0.000418  -0.015373  -0.001732   0.004249   0.000994
    36  Cl   0.000025   0.000039  -0.013997   0.000120   0.000530   0.000156
              13         14         15         16         17         18
     1  C   -0.004868   0.000303   0.000058   0.000166   0.000012  -0.000015
     2  C   -0.008328   0.001013  -0.001034  -0.000192   0.000082   0.000157
     3  C    0.009536  -0.001458   0.007639   0.001765  -0.001320   0.000290
     4  H    0.000024   0.000098  -0.000315  -0.000041   0.000027  -0.000024
     5  H   -0.000922   0.000029   0.000098   0.000025  -0.000013  -0.000002
     6  C    0.085143  -0.005350  -0.022764  -0.005497   0.001747   0.001921
     7  H    0.003750  -0.000518  -0.000315  -0.000057  -0.000036   0.000026
     8  H    0.000274   0.000075   0.000214   0.000073  -0.000017   0.000004
     9  N   -0.025299   0.001347  -0.022567   0.000161   0.000011  -0.001707
    10  H    0.002262  -0.000343  -0.000244  -0.000021   0.000000   0.000079
    11  H   -0.002086   0.000122   0.000284   0.000031  -0.000020  -0.000023
    12  H   -0.001617   0.000382   0.000810   0.000069   0.000011  -0.000057
    13  C   -0.080707   0.006489   0.002706   0.001021   0.000282  -0.001767
    14  H    0.006489  -0.000131  -0.001202  -0.000498   0.000167   0.000047
    15  O    0.002706  -0.001202   0.091312   0.001585  -0.000417   0.003341
    16  O    0.001021  -0.000498   0.001585   0.002315  -0.001142   0.000107
    17  H    0.000282   0.000167  -0.000417  -0.001142   0.001501  -0.000003
    18  C   -0.001767   0.000047   0.003341   0.000107  -0.000003  -0.009173
    19  C    0.000444   0.000004  -0.001379  -0.000033   0.000002   0.003489
    20  C   -0.002128   0.000078   0.004417   0.000078  -0.000004  -0.009570
    21  H    0.000044  -0.000002   0.000062   0.000001  -0.000001   0.000017
    22  H   -0.000037   0.000001  -0.000055   0.000000   0.000000  -0.000389
    23  C    0.008052  -0.000103  -0.010880  -0.000342   0.000027   0.017625
    24  H   -0.000081   0.000004  -0.000094  -0.000002   0.000001  -0.000130
    25  H    0.000025  -0.000001   0.000057   0.000001   0.000000  -0.000432
    26  C   -0.006944   0.000192   0.002010   0.000133   0.000000  -0.005758
    27  N   -0.008055   0.000452  -0.009765   0.000123   0.000055  -0.016468
    28  H   -0.000045   0.000001   0.000695   0.000016  -0.000001  -0.000863
    29  H    0.000127   0.000018  -0.000336  -0.000023   0.000005   0.000304
    30  H    0.000426  -0.000015  -0.000194  -0.000010  -0.000004   0.001871
    31  H   -0.000120  -0.000046   0.001785   0.000110  -0.000032   0.000439
    32  O    0.002445  -0.000022   0.003076   0.000010   0.000006  -0.000043
    33  O    0.000165  -0.000002   0.000085   0.000000   0.000001  -0.000132
    34  H   -0.000039   0.000002  -0.000030  -0.000001   0.000000  -0.000017
    35  Cu   0.026100  -0.000751  -0.026679  -0.000604   0.000421   0.011058
    36  Cl  -0.002215  -0.000071   0.005419   0.000100   0.000016   0.000459
              19         20         21         22         23         24
     1  C   -0.000022   0.000042   0.000002  -0.000003   0.000012  -0.000010
     2  C    0.000145  -0.000077  -0.000001   0.000000   0.001715  -0.000005
     3  C   -0.000108   0.000459   0.000006   0.000000  -0.003266  -0.000020
     4  H    0.000000  -0.000123   0.000000   0.000000   0.000309   0.000001
     5  H    0.000003  -0.000016   0.000000   0.000000   0.000048  -0.000001
     6  C   -0.000348   0.002556  -0.000077   0.000036  -0.004948   0.000148
     7  H    0.000002   0.000062  -0.000002   0.000001  -0.000103   0.000005
     8  H   -0.000003   0.000005   0.000000   0.000000  -0.000075  -0.000001
     9  N    0.000853  -0.003184  -0.000027   0.000018   0.010295   0.000018
    10  H   -0.000010   0.000127  -0.000001   0.000000  -0.000130   0.000002
    11  H   -0.000016  -0.000094   0.000003  -0.000005   0.000108  -0.000008
    12  H    0.000017  -0.000095   0.000003  -0.000001  -0.000128  -0.000006
    13  C    0.000444  -0.002128   0.000044  -0.000037   0.008052  -0.000081
    14  H    0.000004   0.000078  -0.000002   0.000001  -0.000103   0.000004
    15  O   -0.001379   0.004417   0.000062  -0.000055  -0.010880  -0.000094
    16  O   -0.000033   0.000078   0.000001   0.000000  -0.000342  -0.000002
    17  H    0.000002  -0.000004  -0.000001   0.000000   0.000027   0.000001
    18  C    0.003489  -0.009570   0.000017  -0.000389   0.017625  -0.000130
    19  C    0.008047  -0.002779  -0.001310  -0.000058   0.004684   0.000591
    20  C   -0.002779  -0.020493   0.002475  -0.000397   0.029968  -0.002246
    21  H   -0.001310   0.002475   0.000188   0.000090  -0.003485  -0.000089
    22  H   -0.000058  -0.000397   0.000090   0.000216   0.001211  -0.000045
    23  C    0.004684   0.029968  -0.003485   0.001211  -0.063921   0.003867
    24  H    0.000591  -0.002246  -0.000089  -0.000045   0.003867  -0.000126
    25  H   -0.000562   0.000870   0.000205  -0.000058  -0.001544  -0.000216
    26  C    0.001652  -0.012019   0.000486  -0.000474   0.047580  -0.000606
    27  N   -0.002985  -0.016891   0.001540  -0.000299   0.041272  -0.001297
    28  H   -0.001022   0.000742   0.000262   0.000015  -0.001861  -0.000112
    29  H    0.000187  -0.000364  -0.000093  -0.000001   0.000230   0.000033
    30  H   -0.001697   0.007220   0.000010   0.000073  -0.015333  -0.000035
    31  H   -0.001320   0.002455   0.000177  -0.000039  -0.003414  -0.000130
    32  O   -0.000296   0.001030   0.000024  -0.000003  -0.004576  -0.000035
    33  O   -0.000073   0.000376   0.000033  -0.000018  -0.001264  -0.000128
    34  H    0.000145  -0.000574  -0.000018   0.000001   0.001368   0.000028
    35  Cu  -0.004475   0.022263  -0.000321   0.000393  -0.065299   0.000389
    36  Cl   0.000010   0.000598   0.000085  -0.000093   0.000918  -0.000098
              25         26         27         28         29         30
     1  C    0.000006  -0.000900  -0.001053   0.000001  -0.000002   0.000050
     2  C    0.000014  -0.001634  -0.000313  -0.000080   0.000043  -0.000065
     3  C    0.000005   0.002934   0.001750   0.000047  -0.000075  -0.000084
     4  H   -0.000002  -0.000222  -0.000204  -0.000002  -0.000003   0.000007
     5  H    0.000001  -0.000147  -0.000069  -0.000002   0.000001   0.000002
     6  C   -0.000027   0.005123   0.009475   0.000115   0.000069  -0.000568
     7  H   -0.000001   0.000199   0.000256  -0.000001   0.000007  -0.000011
     8  H    0.000000   0.000050  -0.000006   0.000002  -0.000004   0.000000
     9  N   -0.000007  -0.005378   0.002746  -0.000644   0.000272  -0.000024
    10  H    0.000001   0.000296   0.000365   0.000011   0.000001  -0.000049
    11  H    0.000009  -0.000782  -0.000872   0.000007  -0.000002   0.000034
    12  H    0.000001   0.000020  -0.000300   0.000001  -0.000025   0.000018
    13  C    0.000025  -0.006944  -0.008055  -0.000045   0.000127   0.000426
    14  H   -0.000001   0.000192   0.000452   0.000001   0.000018  -0.000015
    15  O    0.000057   0.002010  -0.009765   0.000695  -0.000336  -0.000194
    16  O    0.000001   0.000133   0.000123   0.000016  -0.000023  -0.000010
    17  H    0.000000   0.000000   0.000055  -0.000001   0.000005  -0.000004
    18  C   -0.000432  -0.005758  -0.016468  -0.000863   0.000304   0.001871
    19  C   -0.000562   0.001652  -0.002985  -0.001022   0.000187  -0.001697
    20  C    0.000870  -0.012019  -0.016891   0.000742  -0.000364   0.007220
    21  H    0.000205   0.000486   0.001540   0.000262  -0.000093   0.000010
    22  H   -0.000058  -0.000474  -0.000299   0.000015  -0.000001   0.000073
    23  C   -0.001544   0.047580   0.041272  -0.001861   0.000230  -0.015333
    24  H   -0.000216  -0.000606  -0.001297  -0.000112   0.000033  -0.000035
    25  H    0.000932  -0.000525   0.000642   0.000121  -0.000028   0.000633
    26  C   -0.000525  -0.040702  -0.027876  -0.000025   0.000324   0.005837
    27  N    0.000642  -0.027876   0.118148  -0.001180   0.000376   0.004673
    28  H    0.000121  -0.000025  -0.001180   0.002512  -0.000263   0.000552
    29  H   -0.000028   0.000324   0.000376  -0.000263   0.000060  -0.000143
    30  H    0.000633   0.005837   0.004673   0.000552  -0.000143   0.000213
    31  H    0.000101  -0.000490  -0.003646   0.000382  -0.000044   0.000352
    32  O   -0.000004   0.003944  -0.001485   0.000146  -0.000068   0.000140
    33  O    0.000063   0.000627   0.000563   0.000035  -0.000010   0.000310
    34  H   -0.000034  -0.000362  -0.000279  -0.000019   0.000004  -0.000157
    35  Cu   0.000537   0.039199   0.012017   0.001688  -0.000351  -0.003939
    36  Cl  -0.000083  -0.004364  -0.015171   0.000473  -0.000208   0.001162
              31         32         33         34         35         36
     1  C    0.000056   0.000246   0.000052  -0.000027   0.003920   0.000206
     2  C   -0.000119   0.000838   0.000010   0.000000   0.010994  -0.001434
     3  C    0.000437  -0.000153  -0.000016   0.000000  -0.010205   0.002105
     4  H   -0.000021  -0.000111  -0.000014   0.000001   0.000182  -0.000101
     5  H    0.000006   0.000056   0.000005  -0.000004   0.000620   0.000008
     6  C   -0.000832  -0.002068  -0.000128   0.000065  -0.018846  -0.001074
     7  H   -0.000025  -0.000061  -0.000006   0.000003  -0.000453   0.000025
     8  H    0.000016  -0.000018  -0.000001   0.000000  -0.000418   0.000039
     9  N   -0.000928  -0.001966   0.000005  -0.000020  -0.015373  -0.013997
    10  H   -0.000017   0.000012   0.000001   0.000004  -0.001732   0.000120
    11  H    0.000030   0.000400   0.000042  -0.000027   0.004249   0.000530
    12  H    0.000062  -0.000002   0.000000  -0.000002   0.000994   0.000156
    13  C   -0.000120   0.002445   0.000165  -0.000039   0.026100  -0.002215
    14  H   -0.000046  -0.000022  -0.000002   0.000002  -0.000751  -0.000071
    15  O    0.001785   0.003076   0.000085  -0.000030  -0.026679   0.005419
    16  O    0.000110   0.000010   0.000000  -0.000001  -0.000604   0.000100
    17  H   -0.000032   0.000006   0.000001   0.000000   0.000421   0.000016
    18  C    0.000439  -0.000043  -0.000132  -0.000017   0.011058   0.000459
    19  C   -0.001320  -0.000296  -0.000073   0.000145  -0.004475   0.000010
    20  C    0.002455   0.001030   0.000376  -0.000574   0.022263   0.000598
    21  H    0.000177   0.000024   0.000033  -0.000018  -0.000321   0.000085
    22  H   -0.000039  -0.000003  -0.000018   0.000001   0.000393  -0.000093
    23  C   -0.003414  -0.004576  -0.001264   0.001368  -0.065299   0.000918
    24  H   -0.000130  -0.000035  -0.000128   0.000028   0.000389  -0.000098
    25  H    0.000101  -0.000004   0.000063  -0.000034   0.000537  -0.000083
    26  C   -0.000490   0.003944   0.000627  -0.000362   0.039199  -0.004364
    27  N   -0.003646  -0.001485   0.000563  -0.000279   0.012017  -0.015171
    28  H    0.000382   0.000146   0.000035  -0.000019   0.001688   0.000473
    29  H   -0.000044  -0.000068  -0.000010   0.000004  -0.000351  -0.000208
    30  H    0.000352   0.000140   0.000310  -0.000157  -0.003939   0.001162
    31  H   -0.001557   0.000608   0.000131  -0.000037   0.001735   0.000606
    32  O    0.000608   0.001731  -0.000055   0.000093  -0.006200   0.001485
    33  O    0.000131  -0.000055  -0.000216  -0.000030  -0.000383   0.000033
    34  H   -0.000037   0.000093  -0.000030   0.000033  -0.000119   0.000004
    35  Cu   0.001735  -0.006200  -0.000383  -0.000119   0.758295   0.002760
    36  Cl   0.000606   0.001485   0.000033   0.000004   0.002760   0.098562
 Mulliken charges and spin densities:
               1          2
     1  C   -0.333455   0.001371
     2  C   -0.027343  -0.005163
     3  C   -0.321924  -0.001212
     4  H    0.187013  -0.000071
     5  H    0.191368  -0.000202
     6  C   -0.092778  -0.005892
     7  H    0.182079   0.000353
     8  H    0.186403  -0.000072
     9  N   -0.393898   0.081497
    10  H    0.177246   0.002639
    11  H    0.185657   0.002384
    12  H    0.428050  -0.003680
    13  C    0.666566   0.004058
    14  H    0.235268   0.000311
    15  O   -0.424461   0.027381
    16  O   -0.391463  -0.000574
    17  H    0.453393   0.001363
    18  C   -0.122855  -0.005340
    19  C   -0.291766   0.001778
    20  C   -0.396654   0.004767
    21  H    0.170399   0.000287
    22  H    0.168817   0.000079
    23  C    0.096982  -0.011382
    24  H    0.199288  -0.000435
    25  H    0.167011   0.000700
    26  C    0.432219   0.001398
    27  N   -0.423651   0.086237
    28  H    0.177959   0.001703
    29  H    0.174371   0.000015
    30  H    0.243238   0.001254
    31  H    0.416075  -0.003330
    32  O   -0.486466  -0.000880
    33  O   -0.398378   0.000061
    34  H    0.441929  -0.000044
    35  Cu   0.072105   0.741668
    36  Cl  -0.548346   0.076970
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.044927   0.001098
     2  C    0.335560  -0.000140
     3  C    0.046559  -0.000931
     6  C    0.142490  -0.005580
     9  N    0.034152   0.077817
    13  C    0.666566   0.004058
    15  O   -0.424461   0.027381
    16  O    0.061931   0.000789
    18  C    0.229475  -0.003622
    19  C    0.047450   0.002145
    20  C   -0.030355   0.005032
    23  C    0.340220  -0.010127
    26  C    0.432219   0.001398
    27  N   -0.007575   0.082907
    32  O   -0.486466  -0.000880
    33  O    0.043551   0.000017
    35  Cu   0.072105   0.741668
    36  Cl  -0.548346   0.076970
 APT charges:
               1
     1  C    0.056779
     2  C    0.366471
     3  C    0.110125
     4  H    0.007278
     5  H    0.011923
     6  C    0.150240
     7  H    0.002892
     8  H   -0.011057
     9  N   -0.748050
    10  H   -0.037726
    11  H    0.016938
    12  H    0.238923
    13  C    1.647338
    14  H    0.017802
    15  O   -1.216588
    16  O   -0.994974
    17  H    0.458177
    18  C    0.368226
    19  C    0.077750
    20  C    0.051020
    21  H   -0.024067
    22  H   -0.020828
    23  C    0.163167
    24  H   -0.021932
    25  H   -0.008390
    26  C    1.615360
    27  N   -0.723585
    28  H    0.003355
    29  H   -0.003489
    30  H    0.058707
    31  H    0.211535
    32  O   -1.166946
    33  O   -0.989232
    34  H    0.444356
    35  Cu   1.780778
    36  Cl  -0.892276
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.075979
     2  C    0.345683
     3  C    0.101960
     6  C    0.168042
     9  N   -0.509127
    13  C    1.647338
    15  O   -1.216588
    16  O   -0.536796
    18  C    0.368092
    19  C    0.032855
    20  C    0.020698
    23  C    0.221873
    26  C    1.615360
    27  N   -0.512050
    32  O   -1.166946
    33  O   -0.544876
    35  Cu   1.780778
    36  Cl  -0.892276
 Electronic spatial extent (au):  <R**2>=           5343.9491
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.1233    Y=              4.1397    Z=             -4.9232  Tot=              7.6405
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -33.4175   YY=           -111.7558   ZZ=           -129.0922
   XY=              6.0135   XZ=             11.6554   YZ=              4.1655
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             58.0043   YY=            -20.3339   ZZ=            -37.6704
   XY=              6.0135   XZ=             11.6554   YZ=              4.1655
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             66.6706  YYY=             19.8998  ZZZ=            -38.7303  XYY=             11.3313
  XXY=             24.1431  XXZ=            -44.4843  XZZ=             17.5073  YZZ=             21.1658
  YYZ=              4.9964  XYZ=            -17.4084
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3087.2726 YYYY=          -1373.3516 ZZZZ=          -1302.9640 XXXY=            299.5392
 XXXZ=             40.7241 YYYX=             48.3352 YYYZ=             10.8399 ZZZX=             71.9299
 ZZZY=             34.0669 XXYY=           -702.4464 XXZZ=           -787.2532 YYZZ=           -449.7386
 XXYZ=             14.2143 YYXZ=             13.9185 ZZXY=             19.4114
 N-N= 2.181533498213D+03 E-N=-1.122596162239D+04  KE= 2.892822046591D+03
  Exact polarizability: 228.984   0.472 194.969  -4.066  -3.060 189.585
 Approx polarizability: 195.173   3.731 172.635  -2.844  -2.982 172.027
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00011       0.12328       0.04399       0.04112
     2  C(13)             -0.00190      -2.13120      -0.76047      -0.71089
     3  C(13)             -0.00004      -0.04463      -0.01593      -0.01489
     4  H(1)              -0.00004      -0.16475      -0.05879      -0.05496
     5  H(1)              -0.00007      -0.30590      -0.10915      -0.10204
     6  C(13)             -0.00206      -2.31453      -0.82588      -0.77204
     7  H(1)               0.00020       0.89039       0.31771       0.29700
     8  H(1)              -0.00002      -0.10490      -0.03743      -0.03499
     9  N(14)              0.07233      23.36956       8.33884       7.79525
    10  H(1)               0.00120       5.36030       1.91269       1.78800
    11  H(1)               0.00071       3.16694       1.13004       1.05638
    12  H(1)              -0.00169      -7.53189      -2.68757      -2.51237
    13  C(13)             -0.00246      -2.76899      -0.98804      -0.92363
    14  H(1)               0.00033       1.45861       0.52047       0.48654
    15  O(17)              0.06292     -38.14377     -13.61064     -12.72339
    16  O(17)              0.00490      -2.97338      -1.06098      -0.99181
    17  H(1)               0.00049       2.19505       0.78325       0.73219
    18  C(13)             -0.00147      -1.64947      -0.58857      -0.55020
    19  C(13)              0.00290       3.26241       1.16411       1.08822
    20  C(13)              0.00203       2.28494       0.81532       0.76217
    21  H(1)              -0.00005      -0.23520      -0.08393      -0.07846
    22  H(1)               0.00014       0.62684       0.22367       0.20909
    23  C(13)             -0.00233      -2.62124      -0.93532      -0.87435
    24  H(1)              -0.00004      -0.16734      -0.05971      -0.05582
    25  H(1)               0.00018       0.81416       0.29051       0.27157
    26  C(13)             -0.00015      -0.17026      -0.06075      -0.05679
    27  N(14)              0.07723      24.95265       8.90372       8.32331
    28  H(1)               0.00048       2.16015       0.77079       0.72055
    29  H(1)               0.00004       0.16528       0.05898       0.05513
    30  H(1)               0.00041       1.84762       0.65928       0.61630
    31  H(1)              -0.00123      -5.49270      -1.95993      -1.83217
    32  O(17)              0.00041      -0.24956      -0.08905      -0.08324
    33  O(17)             -0.00001       0.00646       0.00231       0.00216
    34  H(1)               0.00001       0.02361       0.00843       0.00788
    35  Cu(63)            -0.00487      -5.77135      -2.05936      -1.92512
    36  Cl(35)             0.04857      21.29440       7.59837       7.10305
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001294     -0.000184     -0.001111
     2   Atom        0.002286      0.003442     -0.005728
     3   Atom        0.003298     -0.002572     -0.000726
     4   Atom       -0.000563     -0.000404      0.000967
     5   Atom        0.000495      0.000218     -0.000714
     6   Atom        0.007583     -0.003200     -0.004383
     7   Atom        0.001583     -0.001544     -0.000039
     8   Atom        0.002498     -0.001313     -0.001185
     9   Atom        0.138534     -0.066161     -0.072373
    10   Atom        0.001461      0.001067     -0.002528
    11   Atom       -0.002699      0.008297     -0.005597
    12   Atom        0.006929     -0.013795      0.006867
    13   Atom        0.010530     -0.002537     -0.007993
    14   Atom        0.005072     -0.002095     -0.002977
    15   Atom       -0.047800      0.053220     -0.005419
    16   Atom        0.004722     -0.001591     -0.003131
    17   Atom        0.001200     -0.000441     -0.000760
    18   Atom        0.005865     -0.000932     -0.004933
    19   Atom        0.006015     -0.002910     -0.003105
    20   Atom        0.004841     -0.003041     -0.001800
    21   Atom        0.001525     -0.000499     -0.001026
    22   Atom        0.002263     -0.001195     -0.001068
    23   Atom        0.007115     -0.003351     -0.003764
    24   Atom        0.001440     -0.001695      0.000255
    25   Atom        0.001999     -0.000981     -0.001018
    26   Atom        0.000093      0.000174     -0.000267
    27   Atom        0.085134     -0.069506     -0.015628
    28   Atom        0.004598     -0.002575     -0.002022
    29   Atom        0.000757      0.002826     -0.003583
    30   Atom        0.007013     -0.002079     -0.004934
    31   Atom        0.000898     -0.008921      0.008023
    32   Atom       -0.008914      0.006219      0.002695
    33   Atom        0.000063      0.000354     -0.000417
    34   Atom        0.000404     -0.000148     -0.000256
    35   Atom        2.607421     -1.780533     -0.826888
    36   Atom       -0.164658     -0.139258      0.303915
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003289     -0.002607      0.002372
     2   Atom       -0.008079     -0.000130     -0.000408
     3   Atom       -0.001304     -0.003056      0.000686
     4   Atom       -0.002841     -0.003258      0.003574
     5   Atom       -0.001795     -0.001119      0.001082
     6   Atom        0.003384     -0.004016     -0.004288
     7   Atom       -0.000316     -0.002196      0.000082
     8   Atom       -0.000839     -0.001065      0.000159
     9   Atom       -0.058806      0.042731     -0.011171
    10   Atom       -0.003789      0.001004     -0.000889
    11   Atom       -0.005732     -0.000090      0.000021
    12   Atom       -0.003419      0.013764     -0.000522
    13   Atom        0.001411     -0.002841     -0.010328
    14   Atom        0.002709      0.000519     -0.000155
    15   Atom        0.080625     -0.059782     -0.096214
    16   Atom        0.003929     -0.004309     -0.004945
    17   Atom        0.001576     -0.001311     -0.000984
    18   Atom       -0.006854     -0.001066      0.000646
    19   Atom       -0.002019      0.002192     -0.000250
    20   Atom        0.000120      0.003347      0.000110
    21   Atom       -0.001541      0.001010     -0.000670
    22   Atom       -0.000855     -0.000203     -0.000008
    23   Atom        0.003889      0.005290      0.001907
    24   Atom        0.000022      0.002312     -0.000009
    25   Atom        0.000703      0.000945      0.000116
    26   Atom        0.004148      0.004731      0.004966
    27   Atom       -0.047027      0.104758     -0.029387
    28   Atom       -0.004310     -0.003917      0.001867
    29   Atom       -0.005198     -0.000040      0.000465
    30   Atom        0.005348      0.000393     -0.000460
    31   Atom       -0.005315      0.008691     -0.012647
    32   Atom        0.006316      0.005802      0.015421
    33   Atom        0.001747      0.001755      0.001828
    34   Atom        0.001272      0.001256      0.001001
    35   Atom       -0.897248      0.130665     -2.525863
    36   Atom        0.081829     -0.194929     -0.224660
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0031    -0.412    -0.147    -0.138 -0.1059 -0.7003  0.7060
     1 C(13)  Bbb    -0.0027    -0.357    -0.127    -0.119  0.7191  0.4365  0.5407
              Bcc     0.0057     0.770     0.275     0.257  0.6868 -0.5649 -0.4573
 
              Baa    -0.0059    -0.796    -0.284    -0.265  0.3388  0.3304  0.8810
     2 C(13)  Bbb    -0.0050    -0.676    -0.241    -0.225  0.6491  0.5958 -0.4730
              Bcc     0.0110     1.472     0.525     0.491 -0.6811  0.7320 -0.0126
 
              Baa    -0.0029    -0.383    -0.137    -0.128  0.1776  0.9822 -0.0618
     3 C(13)  Bbb    -0.0024    -0.318    -0.114    -0.106  0.4690 -0.0293  0.8827
              Bcc     0.0052     0.701     0.250     0.234  0.8651 -0.1858 -0.4658
 
              Baa    -0.0034    -1.816    -0.648    -0.606  0.3577  0.8357 -0.4168
     4 H(1)   Bbb    -0.0031    -1.677    -0.599    -0.560  0.7761 -0.0178  0.6304
              Bcc     0.0065     3.493     1.246     1.165 -0.5194  0.5490  0.6549
 
              Baa    -0.0015    -0.778    -0.278    -0.260  0.4805  0.7768 -0.4070
     5 H(1)   Bbb    -0.0014    -0.736    -0.263    -0.246  0.5659  0.0799  0.8206
              Bcc     0.0028     1.514     0.540     0.505  0.6700 -0.6246 -0.4013
 
              Baa    -0.0082    -1.096    -0.391    -0.366  0.0634  0.6268  0.7766
     6 C(13)  Bbb    -0.0022    -0.294    -0.105    -0.098 -0.4641  0.7074 -0.5331
              Bcc     0.0104     1.390     0.496     0.464  0.8835  0.3266 -0.3357
 
              Baa    -0.0017    -0.896    -0.320    -0.299  0.4448  0.6988  0.5602
     7 H(1)   Bbb    -0.0015    -0.775    -0.277    -0.259 -0.3611  0.7124 -0.6018
              Bcc     0.0031     1.671     0.596     0.557  0.8196 -0.0654 -0.5692
 
              Baa    -0.0015    -0.822    -0.293    -0.274  0.3127  0.7239  0.6150
     8 H(1)   Bbb    -0.0014    -0.754    -0.269    -0.252  0.0617 -0.6615  0.7474
              Bcc     0.0030     1.576     0.562     0.526  0.9479 -0.1958 -0.2515
 
              Baa    -0.0819    -3.158    -1.127    -1.054  0.2853  0.9424 -0.1747
     9 N(14)  Bbb    -0.0806    -3.110    -1.110    -1.037 -0.1299  0.2186  0.9671
              Bcc     0.1625     6.268     2.237     2.091  0.9496 -0.2532  0.1848
 
              Baa    -0.0028    -1.476    -0.527    -0.492 -0.2515 -0.0242  0.9676
    10 H(1)   Bbb    -0.0025    -1.345    -0.480    -0.449  0.6518  0.7348  0.1878
              Bcc     0.0053     2.821     1.007     0.941  0.7155 -0.6779  0.1690
 
              Baa    -0.0056    -2.993    -1.068    -0.998  0.1476  0.0593  0.9873
    11 H(1)   Bbb    -0.0051    -2.738    -0.977    -0.913  0.9079  0.3878 -0.1590
              Bcc     0.0107     5.731     2.045     1.912 -0.3923  0.9198  0.0033
 
              Baa    -0.0146    -7.769    -2.772    -2.591  0.2350  0.9636 -0.1275
    12 H(1)   Bbb    -0.0063    -3.375    -1.204    -1.126 -0.6641  0.2549  0.7029
              Bcc     0.0209    11.144     3.976     3.717  0.7098 -0.0805  0.6998
 
              Baa    -0.0160    -2.150    -0.767    -0.717  0.0530  0.6037  0.7954
    13 C(13)  Bbb     0.0042     0.558     0.199     0.186 -0.4033  0.7417 -0.5360
              Bcc     0.0119     1.592     0.568     0.531  0.9135  0.2924 -0.2828
 
              Baa    -0.0033    -1.767    -0.631    -0.590 -0.2576  0.6627  0.7032
    14 H(1)   Bbb    -0.0027    -1.435    -0.512    -0.479  0.1896 -0.6790  0.7093
              Bcc     0.0060     3.203     1.143     1.068  0.9475  0.3160  0.0493
 
              Baa    -0.0939     6.796     2.425     2.267  0.9086 -0.3339  0.2507
    15 O(17)  Bbb    -0.0767     5.549     1.980     1.851 -0.0025  0.5962  0.8029
              Bcc     0.1706   -12.345    -4.405    -4.118  0.4176  0.7301 -0.5409
 
              Baa    -0.0074     0.537     0.192     0.179  0.0810  0.6122  0.7865
    16 O(17)  Bbb    -0.0022     0.156     0.056     0.052 -0.6359  0.6394 -0.4322
              Bcc     0.0096    -0.693    -0.247    -0.231  0.7675  0.4652 -0.4412
 
              Baa    -0.0016    -0.852    -0.304    -0.284 -0.0333  0.6735  0.7385
    17 H(1)   Bbb    -0.0013    -0.688    -0.245    -0.229  0.6345 -0.5566  0.5362
              Bcc     0.0029     1.540     0.550     0.514  0.7722  0.4865 -0.4088
 
              Baa    -0.0052    -0.696    -0.248    -0.232  0.5312  0.8427  0.0874
    18 C(13)  Bbb    -0.0050    -0.676    -0.241    -0.225  0.0231 -0.1176  0.9928
              Bcc     0.0102     1.371     0.489     0.457  0.8469 -0.5253 -0.0820
 
              Baa    -0.0037    -0.498    -0.178    -0.166 -0.2846 -0.4546  0.8440
    19 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144  0.0729  0.8676  0.4919
              Bcc     0.0069     0.930     0.332     0.310  0.9559 -0.2015  0.2138
 
              Baa    -0.0032    -0.431    -0.154    -0.144 -0.3608 -0.3110  0.8793
    20 C(13)  Bbb    -0.0030    -0.406    -0.145    -0.135 -0.1341  0.9503  0.2811
              Bcc     0.0062     0.837     0.299     0.279  0.9229  0.0165  0.3846
 
              Baa    -0.0015    -0.792    -0.283    -0.264  0.0503  0.6142  0.7875
    21 H(1)   Bbb    -0.0013    -0.672    -0.240    -0.224  0.5493  0.6415 -0.5354
              Bcc     0.0027     1.464     0.522     0.488  0.8341 -0.4595  0.3052
 
              Baa    -0.0014    -0.749    -0.267    -0.250  0.2325  0.9587  0.1636
    22 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.0158 -0.1719  0.9850
              Bcc     0.0025     1.320     0.471     0.440  0.9725 -0.2264 -0.0551
 
              Baa    -0.0060    -0.802    -0.286    -0.268 -0.3116 -0.2110  0.9265
    23 C(13)  Bbb    -0.0046    -0.620    -0.221    -0.207 -0.3511  0.9316  0.0941
              Bcc     0.0106     1.423     0.508     0.475  0.8830  0.2959  0.3644
 
              Baa    -0.0017    -0.906    -0.323    -0.302 -0.0820  0.9914  0.1017
    24 H(1)   Bbb    -0.0015    -0.820    -0.293    -0.274 -0.6076 -0.1306  0.7834
              Bcc     0.0032     1.726     0.616     0.576  0.7900  0.0025  0.6131
 
              Baa    -0.0013    -0.706    -0.252    -0.236 -0.3264  0.3765  0.8670
    25 H(1)   Bbb    -0.0011    -0.584    -0.208    -0.195 -0.0767  0.9037 -0.4213
              Bcc     0.0024     1.290     0.460     0.430  0.9421  0.2040  0.2661
 
              Baa    -0.0052    -0.701    -0.250    -0.234 -0.3471 -0.4763  0.8079
    26 C(13)  Bbb    -0.0040    -0.538    -0.192    -0.179  0.7476 -0.6607 -0.0683
              Bcc     0.0092     1.239     0.442     0.413  0.5663  0.5802  0.5854
 
              Baa    -0.0827    -3.189    -1.138    -1.064  0.2593  0.9656  0.0181
    27 N(14)  Bbb    -0.0815    -3.142    -1.121    -1.048 -0.5041  0.1194  0.8553
              Bcc     0.1642     6.331     2.259     2.112  0.8238 -0.2309  0.5178
 
              Baa    -0.0046    -2.453    -0.875    -0.818  0.4132  0.9101 -0.0314
    28 H(1)   Bbb    -0.0038    -2.040    -0.728    -0.681  0.3616 -0.1323  0.9229
              Bcc     0.0084     4.493     1.603     1.499  0.8358 -0.3927 -0.3837
 
              Baa    -0.0038    -2.038    -0.727    -0.680 -0.4822 -0.4305  0.7630
    29 H(1)   Bbb    -0.0033    -1.753    -0.626    -0.585  0.6054  0.4658  0.6454
              Bcc     0.0071     3.791     1.353     1.265 -0.6332  0.7731  0.0360
 
              Baa    -0.0054    -2.858    -1.020    -0.953 -0.2541  0.5282  0.8102
    30 H(1)   Bbb    -0.0041    -2.204    -0.786    -0.735 -0.3337  0.7384 -0.5860
              Bcc     0.0095     5.062     1.806     1.689  0.9078  0.4193  0.0113
 
              Baa    -0.0157    -8.376    -2.989    -2.794  0.0451  0.8883  0.4571
    31 H(1)   Bbb    -0.0045    -2.375    -0.847    -0.792  0.8830  0.1786 -0.4342
              Bcc     0.0201    10.751     3.836     3.586  0.4673 -0.4232  0.7763
 
              Baa    -0.0113     0.819     0.292     0.273  0.8752  0.1009 -0.4732
    32 O(17)  Bbb    -0.0110     0.797     0.284     0.266 -0.4050  0.6878 -0.6025
              Bcc     0.0223    -1.616    -0.577    -0.539  0.2647  0.7189  0.6428
 
              Baa    -0.0020     0.147     0.052     0.049 -0.4294 -0.3300  0.8407
    33 O(17)  Bbb    -0.0015     0.111     0.040     0.037 -0.6959  0.7142 -0.0751
              Bcc     0.0036    -0.258    -0.092    -0.086  0.5756  0.6173  0.5363
 
              Baa    -0.0012    -0.655    -0.234    -0.219 -0.4923 -0.2042  0.8461
    34 H(1)   Bbb    -0.0012    -0.626    -0.223    -0.209 -0.5593  0.8191 -0.1278
              Bcc     0.0024     1.281     0.457     0.427  0.6670  0.5361  0.5174
 
              Baa    -3.9314  -556.610  -198.612  -185.665  0.0937  0.7742  0.6260
    35 Cu(63) Bbb     0.9979   141.279    50.412    47.125 -0.3706 -0.5564  0.7437
              Bcc     2.9335   415.332   148.201   138.540  0.9241 -0.3017  0.2347
 
              Baa    -0.2353   -12.314    -4.394    -4.108  0.9409 -0.2377  0.2411
    36 Cl(35) Bbb    -0.2332   -12.205    -4.355    -4.071  0.1197  0.8997  0.4198
              Bcc     0.4685    24.519     8.749     8.179 -0.3167 -0.3661  0.8750
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Feb 25 05:29:00 2022, MaxMem=  1073741824 cpu:         9.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.62224929D+00 1.62867921D+00-1.93694270D+00
 Polarizability= 2.28984084D+02 4.71746046D-01 1.94968904D+02
                -4.06629373D+00-3.06039756D+00 1.89585247D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -18.6731   -6.8199   -0.0062    0.0043    0.0053    8.3102
 Low frequencies ---   32.2327   46.3589   54.3451
 Diagonal vibrational polarizability:
      141.9874120     354.4713509     352.6950973
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     29.3335                46.3455                54.2464
 Red. masses --      5.5681                 6.6053                 3.5862
 Frc consts  --      0.0028                 0.0084                 0.0062
 IR Inten    --      2.9528                22.8707                 7.8758
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.07  -0.18     0.09   0.03   0.12     0.15   0.09  -0.02
     2   6    -0.03  -0.05  -0.18     0.13   0.08   0.13    -0.03  -0.01  -0.09
     3   6    -0.02   0.05  -0.08     0.02   0.08   0.02     0.18   0.07   0.20
     4   1    -0.05   0.15  -0.16     0.06  -0.06   0.13     0.25   0.16  -0.12
     5   1    -0.06   0.08  -0.27     0.13   0.05   0.16     0.16   0.09  -0.01
     6   6     0.01  -0.02   0.02     0.01   0.09   0.00     0.01   0.03   0.10
     7   1    -0.03   0.14  -0.04    -0.04   0.04  -0.01     0.38   0.10   0.26
     8   1    -0.02  -0.01  -0.11     0.05   0.15  -0.01     0.08   0.02   0.38
     9   7     0.00  -0.07  -0.05     0.05   0.09   0.05    -0.03  -0.02   0.00
    10   1    -0.02  -0.12  -0.22     0.17   0.17   0.14    -0.13  -0.08  -0.03
    11   1    -0.03  -0.05  -0.22     0.16   0.04   0.20    -0.06   0.01  -0.25
    12   1    -0.01  -0.16  -0.04     0.03   0.16   0.04    -0.07  -0.09   0.01
    13   6     0.03   0.06   0.12    -0.04   0.03  -0.03     0.03  -0.03  -0.01
    14   1     0.02  -0.10   0.06     0.00   0.13  -0.03    -0.10   0.09   0.18
    15   8     0.03   0.06   0.09    -0.04  -0.02  -0.03     0.03  -0.07  -0.10
    16   8     0.05   0.13   0.22    -0.09   0.04  -0.06     0.06  -0.03   0.01
    17   1     0.05   0.12   0.24    -0.08   0.08  -0.06     0.06   0.00   0.08
    18   6     0.04   0.06  -0.13     0.08   0.09  -0.06     0.02   0.00   0.02
    19   6     0.05   0.06  -0.15     0.10   0.17  -0.10    -0.03  -0.02   0.10
    20   6     0.01  -0.02  -0.03     0.01   0.11  -0.01    -0.06  -0.01   0.09
    21   1     0.11   0.01  -0.23     0.22   0.15  -0.17    -0.08  -0.02   0.12
    22   1     0.03   0.17  -0.16     0.06   0.31  -0.14     0.02  -0.03   0.16
    23   6    -0.01  -0.01   0.02    -0.03   0.05   0.03    -0.03  -0.01   0.03
    24   1     0.01  -0.12  -0.05     0.02   0.03  -0.02    -0.11  -0.01   0.09
    25   1    -0.01   0.02   0.03    -0.04   0.17   0.04    -0.05  -0.02   0.13
    26   6    -0.04  -0.09   0.10    -0.09  -0.03   0.07    -0.06  -0.01   0.00
    27   7     0.02  -0.02  -0.06     0.04   0.01  -0.01    -0.01   0.00  -0.02
    28   1     0.01   0.12  -0.11     0.02   0.11  -0.05     0.08   0.02   0.03
    29   1     0.08   0.04  -0.18     0.16   0.06  -0.06     0.01   0.01  -0.02
    30   1    -0.03   0.06   0.06    -0.07   0.10   0.04     0.02   0.00   0.04
    31   1     0.04  -0.09  -0.08     0.06  -0.04  -0.02    -0.05  -0.01  -0.03
    32   8    -0.04  -0.12   0.10    -0.09  -0.09   0.04    -0.06  -0.01  -0.06
    33   8    -0.06  -0.13   0.16    -0.15  -0.03   0.13    -0.10  -0.01   0.03
    34   1    -0.06  -0.08   0.14    -0.15   0.03   0.13    -0.10  -0.01   0.07
    35  29     0.00  -0.02  -0.02     0.02  -0.03   0.00    -0.01   0.00  -0.05
    36  17     0.00   0.06   0.02    -0.01  -0.23  -0.11    -0.01   0.03  -0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     63.4525                69.0997                92.3963
 Red. masses --      4.6659                 7.3345                 2.7934
 Frc consts  --      0.0111                 0.0206                 0.0141
 IR Inten    --      5.0946                 1.4668                12.2072
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.09   0.12    -0.09   0.02  -0.08     0.01   0.01  -0.02
     2   6     0.03   0.02   0.16    -0.16  -0.01  -0.11     0.01   0.00  -0.02
     3   6    -0.09  -0.07  -0.06     0.02  -0.06   0.05     0.01   0.01  -0.01
     4   1    -0.13  -0.18   0.17    -0.04   0.14  -0.11     0.01   0.00  -0.02
     5   1    -0.07  -0.10   0.16    -0.16  -0.01  -0.10     0.02   0.01  -0.02
     6   6     0.02  -0.02   0.00     0.01  -0.03   0.01     0.00   0.00  -0.01
     7   1    -0.25  -0.11  -0.11     0.16  -0.05   0.08     0.01   0.01  -0.01
     8   1    -0.02  -0.02  -0.19    -0.04  -0.16   0.14     0.01   0.01  -0.01
     9   7    -0.01   0.04   0.02    -0.03   0.00  -0.01     0.00   0.00  -0.01
    10   1     0.09   0.12   0.15    -0.24  -0.14  -0.10     0.01   0.00  -0.02
    11   1     0.06   0.00   0.29    -0.23   0.08  -0.19     0.01   0.00  -0.02
    12   1    -0.06   0.13   0.02     0.01  -0.08  -0.01     0.00   0.00  -0.01
    13   6     0.07   0.05   0.05     0.05  -0.01  -0.01     0.00   0.00  -0.01
    14   1     0.10  -0.10  -0.03     0.00  -0.04   0.02     0.00   0.01  -0.01
    15   8     0.07   0.07  -0.01     0.06   0.11   0.08     0.00   0.00  -0.02
    16   8     0.12   0.09   0.16     0.08  -0.11  -0.12     0.00   0.00  -0.01
    17   1     0.12   0.07   0.20     0.08  -0.20  -0.19     0.00   0.01  -0.01
    18   6     0.02  -0.01   0.00    -0.07   0.04  -0.03     0.02   0.06  -0.02
    19   6    -0.05  -0.08   0.15    -0.06  -0.06  -0.03    -0.07  -0.08   0.15
    20   6    -0.05  -0.06   0.12     0.02  -0.08   0.02     0.06   0.08  -0.09
    21   1    -0.18  -0.09   0.18    -0.11  -0.10  -0.05    -0.37  -0.01   0.34
    22   1     0.04  -0.15   0.24    -0.06  -0.08  -0.03     0.08  -0.40   0.28
    23   6     0.00  -0.02   0.03     0.04   0.01   0.05     0.00   0.04  -0.03
    24   1    -0.13  -0.05   0.11     0.01  -0.11   0.01     0.21   0.29  -0.04
    25   1    -0.02  -0.09   0.16     0.05  -0.12   0.04     0.05   0.04  -0.33
    26   6    -0.03  -0.01  -0.01     0.08   0.02   0.08     0.02  -0.01   0.07
    27   7    -0.01   0.00  -0.05    -0.02   0.06   0.01     0.01   0.04  -0.02
    28   1     0.13   0.03   0.02    -0.06   0.08  -0.02     0.14   0.17   0.02
    29   1    -0.02   0.00  -0.08    -0.13   0.06  -0.07    -0.04   0.07  -0.18
    30   1     0.08  -0.01   0.05     0.07   0.04   0.06    -0.06   0.08  -0.02
    31   1    -0.07  -0.01  -0.07    -0.03   0.04   0.00     0.02   0.03  -0.02
    32   8    -0.02   0.02  -0.09     0.09   0.14  -0.02     0.02  -0.10   0.21
    33   8    -0.05  -0.05   0.05     0.11  -0.11   0.23     0.05   0.03   0.00
    34   1    -0.05  -0.07   0.11     0.11  -0.18   0.28     0.05   0.09  -0.12
    35  29     0.01   0.02  -0.10     0.00   0.12   0.04     0.00  -0.01  -0.02
    36  17    -0.02   0.01  -0.10    -0.07  -0.17  -0.13    -0.05  -0.01  -0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --    106.2415               110.7326               117.6853
 Red. masses --      4.2739                 6.2373                 8.1359
 Frc consts  --      0.0284                 0.0451                 0.0664
 IR Inten    --     12.3980                 7.9303                14.4689
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.02     0.09  -0.06   0.02     0.12  -0.02  -0.05
     2   6    -0.02  -0.01   0.00     0.07  -0.05   0.01     0.16  -0.04  -0.04
     3   6     0.01  -0.02   0.02     0.01   0.01  -0.02     0.03   0.05  -0.09
     4   1     0.03  -0.04   0.00     0.10  -0.14   0.00     0.10  -0.09  -0.03
     5   1     0.02  -0.03   0.04     0.16  -0.03   0.06     0.19   0.02  -0.05
     6   6    -0.01  -0.01   0.00    -0.03  -0.03  -0.01     0.01   0.00  -0.05
     7   1     0.02  -0.03   0.01    -0.05   0.00  -0.03    -0.06   0.07  -0.10
     8   1     0.00  -0.01   0.03     0.04   0.08  -0.04     0.07   0.13  -0.15
     9   7    -0.03   0.00  -0.03    -0.02  -0.05  -0.04     0.05  -0.05  -0.04
    10   1    -0.03   0.01   0.03     0.08   0.02   0.04     0.20   0.03  -0.05
    11   1    -0.02  -0.01  -0.01     0.10  -0.10   0.01     0.20  -0.11  -0.01
    12   1    -0.07   0.01  -0.02    -0.06  -0.03  -0.03     0.07  -0.04  -0.04
    13   6     0.02   0.00  -0.02    -0.03  -0.03  -0.01    -0.03   0.00  -0.01
    14   1    -0.02  -0.02   0.01    -0.04  -0.02   0.00     0.00   0.01  -0.05
    15   8     0.02  -0.01  -0.09    -0.03  -0.13  -0.14    -0.03   0.01   0.07
    16   8     0.06   0.02   0.04    -0.03   0.06   0.11    -0.08  -0.01  -0.06
    17   1     0.06   0.02   0.10    -0.03   0.12   0.20    -0.08  -0.01  -0.13
    18   6    -0.10  -0.01   0.05    -0.11   0.03   0.07     0.08   0.00   0.06
    19   6    -0.02   0.07  -0.10    -0.07   0.03  -0.03     0.09   0.06   0.04
    20   6    -0.09  -0.08   0.12     0.04   0.12  -0.15    -0.01  -0.05   0.18
    21   1     0.22  -0.01  -0.28    -0.08   0.09   0.05     0.22   0.00  -0.07
    22   1    -0.15   0.32  -0.22    -0.10  -0.08  -0.07     0.05   0.24   0.00
    23   6    -0.02   0.01   0.07    -0.03   0.09  -0.02     0.06   0.00   0.07
    24   1    -0.23  -0.26   0.07     0.19   0.22  -0.11    -0.18  -0.18   0.14
    25   1    -0.05  -0.07   0.34     0.02   0.10  -0.33     0.02  -0.04   0.39
    26   6     0.04   0.03   0.09     0.04   0.10   0.05     0.07   0.04   0.03
    27   7    -0.06   0.05   0.04    -0.06   0.07   0.07     0.05   0.02   0.02
    28   1    -0.19  -0.12   0.02    -0.16  -0.02   0.05     0.07  -0.06   0.04
    29   1    -0.09   0.00   0.20    -0.12   0.04   0.13     0.10   0.00   0.11
    30   1     0.05   0.01   0.09    -0.14   0.07  -0.05     0.15  -0.01   0.08
    31   1    -0.11   0.07   0.03    -0.03   0.12   0.10     0.03   0.02   0.01
    32   8     0.03  -0.01   0.27     0.05   0.26  -0.06     0.08   0.09  -0.01
    33   8     0.12   0.12  -0.08     0.11  -0.10   0.25     0.10   0.01   0.04
    34   1     0.12   0.12  -0.20     0.10  -0.19   0.28     0.10  -0.04   0.06
    35  29    -0.02  -0.01  -0.07    -0.04  -0.07  -0.05     0.02  -0.08  -0.01
    36  17     0.04  -0.04  -0.03     0.05   0.00   0.03    -0.34   0.10  -0.05
                     10                     11                     12
                      A                      A                      A
 Frequencies --    123.8843               145.2938               157.7294
 Red. masses --      7.3483                 2.9407                 5.8870
 Frc consts  --      0.0664                 0.0366                 0.0863
 IR Inten    --     33.4252                 0.3135                16.9201
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.20  -0.07   0.06    -0.04   0.03   0.00     0.19  -0.09  -0.02
     2   6     0.11  -0.04   0.03    -0.03   0.03   0.00     0.18  -0.06  -0.02
     3   6     0.08   0.01   0.03     0.00   0.00   0.01     0.09  -0.02  -0.11
     4   1     0.22  -0.18   0.01    -0.04   0.06   0.00     0.18  -0.21  -0.03
     5   1     0.29  -0.03   0.14    -0.08   0.01  -0.02     0.26  -0.07   0.04
     6   6    -0.01  -0.02  -0.01     0.02   0.02   0.00     0.10  -0.05  -0.06
     7   1     0.03  -0.01   0.01     0.03  -0.01   0.01    -0.04  -0.03  -0.14
     8   1     0.10   0.12   0.03    -0.01  -0.04   0.02     0.15   0.07  -0.20
     9   7    -0.03  -0.05  -0.06     0.00   0.04   0.00     0.12  -0.06  -0.04
    10   1     0.10   0.06   0.09    -0.03   0.02  -0.01     0.19   0.00   0.00
    11   1     0.16  -0.11   0.00    -0.04   0.05   0.01     0.20  -0.09  -0.01
    12   1    -0.11  -0.01  -0.06     0.00   0.04   0.00     0.16  -0.05  -0.05
    13   6     0.02   0.05   0.07     0.04   0.03  -0.01     0.06  -0.04   0.00
    14   1    -0.04  -0.04   0.04     0.03   0.01   0.00     0.12  -0.06  -0.08
    15   8     0.03   0.31   0.36     0.04   0.05  -0.01     0.06  -0.09  -0.01
    16   8     0.04  -0.12  -0.15     0.06   0.00  -0.03     0.03   0.03   0.07
    17   1     0.03  -0.30  -0.38     0.06  -0.02  -0.02     0.04   0.05   0.07
    18   6    -0.07   0.01  -0.01    -0.04  -0.18   0.22    -0.19  -0.02  -0.01
    19   6    -0.07   0.01  -0.01     0.05   0.03   0.00    -0.15  -0.07  -0.08
    20   6    -0.06   0.03  -0.04     0.04   0.08  -0.10    -0.05  -0.06  -0.07
    21   1    -0.08   0.02   0.01     0.26   0.11   0.03    -0.15  -0.08  -0.09
    22   1    -0.07  -0.02  -0.01    -0.08   0.06  -0.14    -0.19  -0.10  -0.12
    23   6    -0.07   0.02  -0.02    -0.01  -0.01  -0.05    -0.06   0.00   0.01
    24   1    -0.03   0.05  -0.04     0.12   0.15  -0.08     0.01  -0.06  -0.06
    25   1    -0.06   0.03  -0.08     0.00   0.10  -0.20    -0.03  -0.09  -0.12
    26   6    -0.05   0.01   0.01    -0.02  -0.04   0.00    -0.07   0.00   0.01
    27   7    -0.07   0.01  -0.01    -0.01  -0.04   0.07    -0.10   0.02   0.05
    28   1    -0.07   0.00  -0.01    -0.16  -0.47   0.13    -0.24  -0.03  -0.01
    29   1    -0.08   0.01   0.00    -0.01  -0.17   0.53    -0.24   0.00   0.02
    30   1    -0.09   0.02  -0.02    -0.10  -0.04  -0.08    -0.09   0.00   0.00
    31   1    -0.08   0.02  -0.01    -0.06   0.08   0.12    -0.09   0.03   0.05
    32   8    -0.05   0.04   0.03    -0.02  -0.08   0.03    -0.08  -0.05   0.00
    33   8    -0.02  -0.01   0.02    -0.03  -0.07   0.04    -0.13   0.06  -0.03
    34   1    -0.02  -0.02  -0.01    -0.03  -0.02   0.00    -0.12   0.10   0.01
    35  29    -0.04  -0.05  -0.08     0.02   0.01  -0.02     0.03   0.10   0.09
    36  17     0.08   0.02   0.02    -0.05   0.03  -0.03    -0.05   0.01  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    190.5290               216.6647               240.5779
 Red. masses --      4.0145                10.2887                 4.5819
 Frc consts  --      0.0859                 0.2846                 0.1562
 IR Inten    --      3.0953                10.1676                 6.6754
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.17  -0.17   0.07     0.10  -0.03   0.01     0.01   0.05  -0.05
     2   6    -0.09  -0.07  -0.03    -0.02   0.08  -0.04     0.15  -0.02   0.01
     3   6     0.01  -0.04   0.01     0.03   0.02  -0.09    -0.03   0.07  -0.06
     4   1     0.29  -0.38  -0.10     0.16  -0.17  -0.08    -0.07   0.06   0.04
     5   1     0.35  -0.12   0.30     0.18  -0.03   0.17     0.01   0.08  -0.14
     6   6    -0.10  -0.05  -0.07     0.01   0.05  -0.12     0.01  -0.02   0.07
     7   1    -0.04  -0.10  -0.03    -0.05  -0.03  -0.12    -0.16   0.14  -0.05
     8   1     0.03   0.12   0.03     0.06   0.11  -0.12     0.03   0.08  -0.19
     9   7    -0.10  -0.05  -0.09    -0.07   0.10  -0.13     0.02  -0.05   0.03
    10   1    -0.25  -0.08   0.13    -0.09   0.14   0.06     0.27   0.07  -0.07
    11   1    -0.13  -0.04  -0.20    -0.02   0.08  -0.08     0.22  -0.13   0.10
    12   1    -0.10  -0.05  -0.09    -0.04   0.13  -0.14    -0.01  -0.07   0.03
    13   6    -0.09   0.01  -0.03     0.13   0.11  -0.14     0.02  -0.05   0.05
    14   1    -0.14  -0.04  -0.04     0.00   0.00  -0.08     0.02  -0.04   0.07
    15   8    -0.09   0.05  -0.01     0.14   0.18  -0.22     0.01  -0.07  -0.01
    16   8    -0.08   0.08   0.08     0.33   0.08  -0.04     0.04  -0.11   0.00
    17   1    -0.08   0.03   0.03     0.31  -0.03   0.09     0.04  -0.09   0.08
    18   6     0.09  -0.03   0.05     0.06   0.03  -0.05     0.08  -0.03   0.01
    19   6     0.10   0.02   0.04     0.03   0.01   0.00     0.03   0.10   0.09
    20   6     0.06   0.02   0.03     0.00   0.01   0.00    -0.13   0.09   0.05
    21   1     0.14   0.04   0.04    -0.02   0.01   0.02     0.07   0.13   0.12
    22   1     0.08   0.05   0.03     0.07  -0.01   0.05     0.07   0.17   0.14
    23   6     0.07   0.00  -0.02    -0.05  -0.06   0.03    -0.08   0.01  -0.13
    24   1     0.03   0.03   0.02     0.05   0.02   0.00    -0.29   0.10   0.04
    25   1     0.06   0.03   0.05    -0.04   0.05  -0.04    -0.13   0.12   0.17
    26   6     0.05  -0.03  -0.01    -0.04  -0.03  -0.01    -0.02  -0.04  -0.07
    27   7     0.06   0.00  -0.02     0.00  -0.09   0.03    -0.02  -0.02  -0.12
    28   1     0.10  -0.11   0.03     0.07   0.16  -0.02     0.14  -0.11  -0.01
    29   1     0.10  -0.03   0.11     0.11   0.00  -0.19     0.14  -0.05   0.07
    30   1     0.09   0.00  -0.01    -0.08  -0.07   0.02    -0.04  -0.01  -0.13
    31   1     0.04   0.03  -0.02     0.06  -0.15   0.01    -0.03   0.01  -0.11
    32   8     0.05  -0.09  -0.01    -0.03   0.05  -0.03    -0.02   0.02   0.06
    33   8     0.01  -0.03   0.01     0.01  -0.03  -0.05     0.14  -0.18  -0.03
    34   1     0.01   0.02   0.00     0.01  -0.10  -0.03     0.13  -0.23  -0.21
    35  29    -0.03   0.09   0.01    -0.09  -0.04   0.05    -0.08   0.07   0.03
    36  17     0.02  -0.01  -0.01    -0.12  -0.14   0.26     0.03  -0.01  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    249.2963               278.6396               303.2237
 Red. masses --      4.1137                 4.2691                 3.4453
 Frc consts  --      0.1506                 0.1953                 0.1866
 IR Inten    --     19.9550                38.9789                24.1733
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.06  -0.03    -0.04   0.00  -0.01    -0.06   0.01  -0.04
     2   6     0.11  -0.03   0.01     0.02   0.03   0.01     0.14   0.00   0.03
     3   6    -0.11   0.13  -0.05     0.09  -0.09   0.02     0.10  -0.11   0.06
     4   1    -0.07   0.02   0.05    -0.05   0.12   0.02    -0.14   0.22   0.08
     5   1     0.06   0.12  -0.11    -0.15  -0.05  -0.06    -0.23  -0.04  -0.21
     6   6    -0.09   0.00   0.10     0.09  -0.01  -0.06     0.04  -0.03  -0.06
     7   1    -0.29   0.22  -0.04     0.25  -0.13   0.04     0.36  -0.13   0.09
     8   1    -0.02   0.19  -0.21     0.01  -0.18   0.14    -0.02  -0.24   0.26
     9   7    -0.08  -0.07   0.02     0.06   0.04  -0.02     0.02  -0.01  -0.05
    10   1     0.24   0.11  -0.04     0.05   0.02  -0.02     0.31   0.14  -0.07
    11   1     0.22  -0.17   0.10     0.02   0.04   0.07     0.22  -0.11   0.22
    12   1    -0.16  -0.08   0.03     0.07   0.07  -0.03    -0.01   0.05  -0.06
    13   6    -0.02  -0.02   0.04     0.04   0.00  -0.02     0.02  -0.02  -0.04
    14   1    -0.10  -0.04   0.14     0.09   0.01  -0.08     0.02   0.00  -0.06
    15   8    -0.02   0.01  -0.07     0.04  -0.04   0.06     0.02  -0.01   0.03
    16   8     0.10  -0.15  -0.02    -0.07   0.09   0.00    -0.03   0.06   0.02
    17   1     0.09  -0.16   0.13    -0.06   0.12  -0.12    -0.03   0.03  -0.08
    18   6    -0.03   0.00   0.03    -0.05  -0.02   0.03     0.05   0.01   0.01
    19   6     0.02  -0.07  -0.03    -0.05  -0.01   0.02     0.07  -0.01  -0.01
    20   6     0.12  -0.07   0.00    -0.05  -0.02   0.03     0.10  -0.01  -0.01
    21   1     0.03  -0.08  -0.06    -0.02  -0.02   0.01     0.07  -0.01  -0.01
    22   1    -0.02  -0.08  -0.08    -0.06   0.03   0.01     0.06  -0.03  -0.02
    23   6     0.14   0.04   0.03     0.10   0.14  -0.16     0.01  -0.07   0.11
    24   1     0.13  -0.08   0.00    -0.31  -0.06   0.01     0.25   0.01   0.01
    25   1     0.16  -0.11   0.00     0.06  -0.12   0.25     0.04   0.04  -0.13
    26   6     0.07   0.02   0.01     0.06   0.04  -0.08     0.01  -0.03   0.05
    27   7     0.05   0.09   0.01     0.03   0.17  -0.15     0.01  -0.06   0.07
    28   1    -0.04  -0.07   0.01    -0.01  -0.24  -0.03     0.04   0.09   0.03
    29   1    -0.09   0.03   0.10    -0.15   0.03   0.23     0.10  -0.01  -0.06
    30   1     0.16   0.06   0.04     0.21   0.14  -0.13    -0.03  -0.05   0.10
    31   1     0.03   0.12   0.02     0.00   0.29  -0.10     0.00  -0.11   0.04
    32   8     0.07  -0.10  -0.06     0.06  -0.12  -0.02     0.01   0.01  -0.02
    33   8    -0.11   0.10   0.06    -0.05  -0.02   0.08     0.00   0.04  -0.02
    34   1    -0.09   0.22   0.16    -0.03   0.15   0.00    -0.01  -0.01   0.08
    35  29    -0.05   0.02  -0.02    -0.04  -0.01  -0.01    -0.12   0.02  -0.01
    36  17     0.01  -0.01   0.02    -0.02  -0.04   0.10     0.01   0.02  -0.05
                     19                     20                     21
                      A                      A                      A
 Frequencies --    312.3876               332.2205               407.6654
 Red. masses --     12.0440                 3.7870                 5.1708
 Frc consts  --      0.6925                 0.2463                 0.5063
 IR Inten    --     86.4505                17.9472                11.8464
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01  -0.03    -0.05   0.00  -0.02    -0.01   0.00   0.00
     2   6     0.14  -0.09   0.03     0.12  -0.07   0.03    -0.01   0.01   0.00
     3   6     0.02  -0.05   0.07     0.01  -0.05   0.11     0.00   0.00   0.00
     4   1    -0.14   0.15   0.09    -0.13   0.15   0.08    -0.01   0.01   0.00
     5   1    -0.14   0.01  -0.23    -0.14   0.00  -0.19    -0.01   0.00   0.01
     6   6    -0.04  -0.05   0.04    -0.14  -0.01  -0.07     0.01   0.00   0.01
     7   1     0.17  -0.02   0.12     0.30  -0.08   0.15    -0.02   0.01   0.00
     8   1    -0.06  -0.13   0.20    -0.13  -0.12   0.38     0.01   0.00  -0.02
     9   7    -0.02  -0.11   0.00    -0.08  -0.07  -0.04    -0.02   0.01  -0.02
    10   1     0.32   0.07  -0.07     0.31   0.14  -0.05     0.00   0.03   0.01
    11   1     0.25  -0.22   0.20     0.25  -0.22   0.22     0.00   0.00   0.01
    12   1    -0.11  -0.09   0.01    -0.07  -0.02  -0.05    -0.06   0.01  -0.01
    13   6    -0.06  -0.05   0.03    -0.09   0.03  -0.09     0.02   0.00   0.01
    14   1    -0.07  -0.02   0.05    -0.22   0.06  -0.04     0.02  -0.02   0.03
    15   8    -0.07  -0.02   0.03    -0.09   0.17  -0.11     0.02  -0.02   0.02
    16   8    -0.14  -0.01   0.04     0.07   0.03   0.04    -0.01   0.00  -0.01
    17   1    -0.13   0.02  -0.05     0.06  -0.13   0.07    -0.01   0.03  -0.02
    18   6     0.01  -0.02  -0.01    -0.03   0.01  -0.01    -0.13   0.23   0.06
    19   6     0.01   0.00  -0.02    -0.04   0.01   0.01    -0.08   0.13   0.01
    20   6     0.02   0.02  -0.04    -0.06   0.01   0.01     0.01   0.08   0.08
    21   1     0.00   0.02   0.00    -0.04   0.01   0.01    -0.09   0.07  -0.05
    22   1     0.01  -0.02  -0.02    -0.03   0.02   0.02    -0.12   0.13  -0.03
    23   6    -0.07  -0.07   0.07     0.00   0.04  -0.07     0.03  -0.01   0.04
    24   1     0.16   0.04  -0.02    -0.16  -0.01   0.00     0.02   0.08   0.08
    25   1    -0.05   0.07  -0.17    -0.02  -0.02   0.09     0.01   0.09   0.06
    26   6    -0.05  -0.02   0.04     0.00   0.01  -0.04     0.06  -0.08  -0.09
    27   7    -0.02  -0.07   0.02     0.00   0.03  -0.01    -0.06   0.06   0.25
    28   1     0.00   0.03   0.00    -0.02  -0.01  -0.01    -0.19   0.53   0.14
    29   1     0.05  -0.03  -0.05    -0.05   0.02   0.01    -0.07   0.20  -0.21
    30   1    -0.11  -0.04   0.07     0.02   0.01  -0.07     0.01  -0.15  -0.04
    31   1    -0.11  -0.12  -0.02     0.04   0.05   0.01     0.00   0.07   0.27
    32   8    -0.05   0.08   0.01    -0.01  -0.02   0.01     0.07  -0.23  -0.14
    33   8     0.02   0.00  -0.05     0.01  -0.04   0.01     0.09  -0.15  -0.07
    34   1     0.01  -0.11  -0.01     0.01   0.00  -0.07     0.09  -0.15  -0.21
    35  29     0.15   0.17  -0.20     0.07  -0.02   0.06     0.00   0.00  -0.03
    36  17    -0.11  -0.14   0.28     0.01   0.01  -0.03    -0.01   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    448.8532               498.9844               507.3786
 Red. masses --      4.3227                 4.7422                 3.8820
 Frc consts  --      0.5131                 0.6957                 0.5888
 IR Inten    --      8.1846                24.1616                20.4355
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.04  -0.01     0.00  -0.05   0.00     0.00  -0.01   0.00
     2   6    -0.02   0.10  -0.01     0.01  -0.20   0.00     0.01  -0.04   0.00
     3   6     0.08  -0.01  -0.06    -0.05   0.00   0.03    -0.01  -0.01   0.01
     4   1     0.06   0.06  -0.04    -0.02  -0.05   0.02    -0.01  -0.01   0.00
     5   1    -0.03  -0.01   0.05     0.05   0.01  -0.10     0.01   0.00  -0.02
     6   6    -0.01   0.00  -0.14     0.03   0.02   0.07     0.01   0.00   0.02
     7   1     0.16  -0.08  -0.08    -0.05  -0.01   0.03    -0.01   0.00   0.01
     8   1     0.03   0.01   0.05    -0.04  -0.01   0.02    -0.01  -0.01   0.00
     9   7     0.19   0.10   0.08     0.26  -0.13   0.25     0.04  -0.03   0.04
    10   1    -0.12  -0.08  -0.01    -0.12  -0.52  -0.04    -0.01  -0.08  -0.01
    11   1    -0.11   0.24  -0.09    -0.14   0.00  -0.15    -0.01  -0.01  -0.02
    12   1     0.36   0.13   0.05     0.41  -0.21   0.23     0.05  -0.05   0.04
    13   6    -0.16  -0.12  -0.03    -0.02   0.10  -0.02     0.01   0.02   0.00
    14   1     0.00   0.22  -0.32     0.09   0.08  -0.05     0.03   0.00   0.01
    15   8    -0.16   0.06   0.02    -0.02   0.16  -0.13     0.00   0.03  -0.03
    16   8     0.09  -0.18   0.19    -0.02   0.09  -0.09    -0.01   0.02  -0.03
    17   1     0.06  -0.48   0.26    -0.01   0.20   0.00     0.00   0.07   0.00
    18   6     0.00   0.01   0.00    -0.02   0.02   0.02     0.04  -0.03  -0.04
    19   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.03   0.02
    20   6     0.00   0.01   0.00     0.04   0.00   0.02    -0.16   0.03  -0.05
    21   1     0.00   0.01   0.00     0.00  -0.01  -0.02     0.00   0.06   0.06
    22   1     0.00   0.01   0.00    -0.02   0.00  -0.02     0.04   0.06   0.06
    23   6     0.00   0.00   0.00     0.01   0.00   0.04    -0.07  -0.06  -0.12
    24   1     0.00   0.01   0.00     0.10   0.01   0.02    -0.32   0.04  -0.06
    25   1     0.00   0.01   0.00     0.03   0.00  -0.04    -0.18   0.07   0.09
    26   6     0.02   0.00   0.00    -0.03  -0.03   0.01     0.16   0.08  -0.03
    27   7    -0.01   0.00   0.01     0.00   0.05  -0.02    -0.08  -0.19   0.09
    28   1     0.00   0.03   0.01    -0.01  -0.03   0.00     0.03   0.19   0.02
    29   1     0.01   0.01  -0.02    -0.04   0.03   0.06     0.16  -0.09  -0.26
    30   1     0.00  -0.01   0.00     0.04   0.05   0.07    -0.18  -0.26  -0.23
    31   1    -0.02   0.00   0.01    -0.04   0.04  -0.03     0.01  -0.19   0.11
    32   8     0.02  -0.02  -0.02    -0.02  -0.01  -0.02     0.17  -0.06  -0.01
    33   8     0.00   0.01   0.01     0.01  -0.03  -0.04    -0.05   0.13   0.15
    34   1     0.00   0.02   0.02     0.00  -0.13   0.02    -0.02   0.49   0.08
    35  29    -0.02   0.00  -0.03    -0.05   0.00  -0.02    -0.01   0.01  -0.01
    36  17    -0.01   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    537.2855               558.2931               583.0897
 Red. masses --      2.0218                 1.2155                 1.5275
 Frc consts  --      0.3439                 0.2232                 0.3060
 IR Inten    --    130.6834               179.2704                49.1258
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.04  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.02  -0.09  -0.06     0.00  -0.01  -0.01
     5   1     0.00   0.00   0.00     0.03  -0.04   0.05     0.01   0.00   0.01
     6   6     0.01   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.10  -0.01   0.03     0.01   0.00   0.00
     8   1     0.01   0.00  -0.01    -0.05  -0.07   0.09    -0.01   0.00   0.01
     9   7     0.01   0.00   0.01     0.01   0.02  -0.02     0.00   0.00   0.00
    10   1    -0.01  -0.02   0.00     0.04   0.05  -0.04     0.01   0.01   0.00
    11   1    -0.01   0.01  -0.01     0.02   0.01   0.04     0.01   0.00   0.01
    12   1     0.01   0.00   0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    13   6     0.00   0.00   0.00    -0.01   0.03   0.04     0.00   0.00   0.00
    14   1     0.01   0.00   0.00     0.04  -0.02  -0.01     0.00   0.00   0.00
    15   8     0.00   0.00   0.00    -0.02   0.01   0.02     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00     0.00  -0.06  -0.06     0.00   0.00   0.00
    17   1    -0.01   0.01   0.01    -0.01   0.55   0.79     0.00   0.00   0.00
    18   6     0.02   0.03   0.02     0.00   0.00   0.00    -0.02  -0.03  -0.03
    19   6     0.05  -0.07  -0.02     0.00   0.00   0.00    -0.04   0.05   0.01
    20   6     0.05  -0.06   0.00     0.00   0.00   0.00     0.01   0.03   0.03
    21   1     0.05  -0.09  -0.04     0.00   0.00   0.00    -0.04   0.04  -0.01
    22   1     0.04  -0.08  -0.04     0.00   0.00   0.00    -0.03   0.06   0.02
    23   6     0.04   0.02  -0.07     0.00   0.00   0.00    -0.02  -0.04   0.10
    24   1    -0.07  -0.10  -0.02     0.00   0.00   0.00     0.20   0.10   0.06
    25   1     0.10  -0.11   0.12     0.00   0.00   0.00    -0.05   0.08  -0.15
    26   6    -0.06   0.06  -0.10     0.00   0.00   0.00     0.02  -0.02   0.05
    27   7     0.05  -0.01   0.11     0.00   0.00   0.00    -0.04   0.00  -0.09
    28   1     0.00   0.18   0.06     0.00   0.00   0.00    -0.01  -0.16  -0.07
    29   1     0.00   0.03  -0.12     0.00   0.00   0.00     0.00  -0.03   0.10
    30   1     0.05  -0.10  -0.13     0.00   0.00   0.00     0.02   0.03   0.14
    31   1     0.14   0.04   0.15     0.00   0.00   0.00    -0.13  -0.06  -0.15
    32   8    -0.07   0.07   0.07     0.00   0.00   0.00     0.03  -0.01  -0.07
    33   8    -0.04  -0.08   0.05     0.00   0.00   0.00     0.02  -0.01   0.05
    34   1    -0.01   0.44  -0.73     0.00  -0.01   0.01     0.05   0.52  -0.70
    35  29    -0.01   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    607.0293               679.3901               694.6798
 Red. masses --      1.8459                 4.7343                 3.4539
 Frc consts  --      0.4008                 1.2875                 0.9821
 IR Inten    --     14.5260                21.1117                13.4107
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.11   0.12     0.01  -0.03   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.08   0.08    -0.01   0.07  -0.01     0.00   0.00   0.00
     3   6     0.11   0.04  -0.05     0.18  -0.13  -0.09     0.00   0.00   0.00
     4   1    -0.11   0.44   0.30     0.01   0.16   0.03     0.00   0.00   0.00
     5   1    -0.27   0.04  -0.23    -0.23  -0.18  -0.01     0.00   0.00   0.00
     6   6     0.01  -0.05  -0.06     0.18  -0.03   0.16     0.00   0.00   0.00
     7   1    -0.18  -0.01  -0.12    -0.08  -0.09  -0.12     0.00   0.00   0.00
     8   1     0.22   0.17  -0.23     0.28  -0.12  -0.32     0.00   0.00   0.00
     9   7    -0.03  -0.07  -0.04    -0.03   0.03  -0.07     0.00   0.00   0.00
    10   1    -0.20  -0.17   0.21     0.00   0.14   0.01     0.00   0.00   0.00
    11   1    -0.10  -0.03  -0.16     0.01   0.04   0.02     0.00   0.00   0.00
    12   1    -0.05   0.04  -0.05    -0.25  -0.03  -0.03     0.00   0.00   0.00
    13   6     0.00  -0.04  -0.05    -0.05   0.07   0.23     0.00   0.00   0.00
    14   1    -0.08  -0.01  -0.01     0.24  -0.22   0.25     0.00   0.00   0.00
    15   8     0.00   0.02   0.02    -0.07   0.17  -0.21     0.00   0.00   0.00
    16   8    -0.01   0.00  -0.01    -0.13  -0.09   0.03     0.00   0.00   0.00
    17   1    -0.01   0.25   0.31    -0.13  -0.16  -0.25     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.09   0.03   0.09
    19   6     0.00   0.00   0.00    -0.02   0.01   0.00     0.11  -0.10  -0.02
    20   6     0.00   0.00   0.00     0.00   0.01   0.01    -0.13  -0.07  -0.17
    21   1     0.00   0.00   0.00    -0.04   0.01   0.00     0.10  -0.01   0.10
    22   1     0.00   0.00   0.00     0.00   0.00   0.02     0.10  -0.18  -0.03
    23   6     0.00   0.00   0.00     0.01   0.01   0.01    -0.10   0.11   0.02
    24   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.39  -0.22  -0.21
    25   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.07  -0.07   0.19
    26   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.04  -0.04   0.21
    27   7     0.00   0.00   0.00     0.01   0.00   0.00     0.02   0.07   0.04
    28   1     0.00  -0.01   0.00    -0.02  -0.05  -0.03     0.14   0.11   0.11
    29   1     0.00   0.00   0.00     0.00  -0.01   0.03    -0.02   0.07  -0.01
    30   1     0.00   0.00   0.00     0.01   0.02   0.01    -0.35   0.36   0.09
    31   1     0.00   0.00   0.00     0.04  -0.01   0.00     0.02   0.11   0.06
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.08  -0.14
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.05   0.01
    34   1     0.00   0.01  -0.01     0.00   0.00  -0.01     0.10   0.01  -0.32
    35  29     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    720.6110               730.6108               775.3058
 Red. masses --      4.3870                 2.4912                 5.3956
 Frc consts  --      1.3422                 0.7835                 1.9109
 IR Inten    --     13.4780                 7.1715                 2.5219
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.04  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.14  -0.04     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.08  -0.05  -0.05    -0.02   0.01   0.01     0.00   0.00   0.00
     4   1     0.19  -0.02  -0.25    -0.01  -0.01   0.02     0.00   0.01   0.00
     5   1     0.00  -0.07   0.20     0.02   0.02  -0.01    -0.01  -0.01   0.00
     6   6    -0.07  -0.19   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
     7   1    -0.15   0.16   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     8   1     0.17   0.00  -0.24    -0.03   0.00   0.03     0.01   0.00  -0.01
     9   7    -0.14   0.03   0.27     0.02   0.00  -0.02     0.00   0.00   0.01
    10   1     0.20   0.25  -0.20    -0.02  -0.03   0.01     0.00   0.00   0.00
    11   1     0.16  -0.10   0.08    -0.01   0.01  -0.01     0.00   0.00   0.00
    12   1     0.14  -0.08   0.25     0.00   0.01  -0.01     0.00   0.00   0.00
    13   6     0.06  -0.20  -0.15     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.12  -0.06  -0.03     0.00   0.02  -0.01     0.00  -0.01   0.00
    15   8     0.08   0.12  -0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    16   8    -0.09   0.04   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06   0.37   0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    18   6    -0.01  -0.01  -0.01    -0.02  -0.10  -0.13     0.03  -0.05  -0.03
    19   6    -0.02   0.01  -0.01    -0.11   0.05  -0.06     0.02  -0.06  -0.01
    20   6     0.00   0.01   0.00    -0.03   0.09   0.04     0.04  -0.03   0.06
    21   1    -0.05   0.01   0.01    -0.44   0.10   0.10     0.16  -0.12  -0.13
    22   1     0.01  -0.02   0.02     0.12  -0.18   0.19    -0.04   0.12  -0.06
    23   6     0.00   0.01   0.00     0.05   0.07   0.03    -0.07   0.05   0.07
    24   1    -0.02   0.00   0.00    -0.18  -0.05   0.00     0.37   0.09   0.11
    25   1     0.01   0.00   0.02     0.08   0.00   0.23     0.00  -0.06  -0.29
    26   6     0.00   0.00   0.00    -0.03   0.01   0.05    -0.12   0.37  -0.15
    27   7     0.02  -0.01   0.01     0.18  -0.07   0.10    -0.05  -0.05  -0.03
    28   1    -0.03  -0.03  -0.02    -0.26  -0.32  -0.20     0.08  -0.02  -0.02
    29   1     0.00  -0.01   0.02     0.04  -0.11   0.19     0.03  -0.06  -0.09
    30   1     0.00   0.01   0.00    -0.02   0.09   0.03     0.15  -0.21  -0.02
    31   1     0.04  -0.01   0.02     0.41  -0.12   0.14    -0.10  -0.10  -0.07
    32   8     0.00   0.00   0.00    -0.03  -0.02  -0.03    -0.15  -0.21  -0.05
    33   8     0.00   0.00   0.00     0.05   0.02   0.01     0.20   0.09   0.14
    34   1     0.00  -0.01  -0.01     0.04  -0.07  -0.07     0.16  -0.45   0.01
    35  29     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    808.3056               834.4992               855.9793
 Red. masses --      5.4565                 1.4194                 2.3329
 Frc consts  --      2.1005                 0.5824                 1.0071
 IR Inten    --     10.5228                 4.7416                 7.8026
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.01  -0.02     0.00   0.00   0.00     0.04   0.09   0.01
     2   6     0.00   0.03  -0.01     0.00   0.00   0.00     0.02   0.01   0.06
     3   6     0.16  -0.12  -0.15     0.00   0.00   0.00    -0.07   0.04  -0.08
     4   1     0.07   0.26   0.02     0.00   0.00   0.00    -0.06  -0.07   0.10
     5   1    -0.26  -0.20  -0.06     0.00   0.00  -0.01     0.16   0.17  -0.02
     6   6    -0.15  -0.02  -0.07    -0.01   0.00   0.00    -0.08  -0.08  -0.12
     7   1     0.21  -0.23  -0.19     0.02   0.00   0.00     0.47   0.00   0.00
     8   1     0.12   0.05   0.03    -0.01   0.00   0.01    -0.32  -0.07   0.41
     9   7    -0.14  -0.01   0.23     0.00   0.00   0.00    -0.02   0.00   0.02
    10   1     0.01   0.04  -0.01    -0.01  -0.01   0.01    -0.16  -0.09   0.20
    11   1     0.08  -0.13  -0.14     0.00   0.00  -0.01    -0.03   0.04  -0.20
    12   1     0.22  -0.08   0.19     0.01   0.00   0.00     0.12   0.12  -0.02
    13   6    -0.06   0.29   0.15     0.00   0.01   0.01     0.07   0.00   0.15
    14   1     0.00  -0.25  -0.05     0.00  -0.01  -0.01     0.11  -0.26  -0.19
    15   8    -0.10  -0.18   0.05     0.00   0.00   0.00     0.10   0.03  -0.07
    16   8     0.14   0.07  -0.11     0.00   0.00   0.00    -0.08  -0.07   0.02
    17   1     0.12  -0.28  -0.03     0.00   0.00   0.00    -0.06   0.13  -0.17
    18   6     0.00   0.00   0.00    -0.02  -0.06  -0.01     0.00   0.01   0.00
    19   6     0.00   0.01  -0.01    -0.08  -0.04   0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.04   0.02   0.03     0.00   0.00   0.00
    21   1    -0.05   0.02   0.02     0.43  -0.11  -0.19    -0.02   0.00   0.01
    22   1     0.02  -0.04   0.02    -0.30   0.44  -0.15     0.01  -0.02   0.01
    23   6     0.00   0.00   0.00     0.03   0.04  -0.04     0.00   0.00   0.00
    24   1    -0.03  -0.03  -0.01     0.05   0.30   0.08     0.00  -0.01   0.00
    25   1     0.01   0.01   0.04     0.03  -0.13  -0.24    -0.01   0.01   0.00
    26   6     0.00   0.00   0.00    -0.01  -0.04   0.06     0.00   0.00  -0.01
    27   7     0.00   0.00   0.01     0.08  -0.03   0.01     0.00   0.00   0.00
    28   1    -0.02  -0.01  -0.01     0.18   0.19   0.06    -0.01  -0.01   0.00
    29   1     0.01   0.00   0.02    -0.16  -0.03  -0.32     0.01   0.00   0.02
    30   1     0.00   0.00   0.00    -0.01   0.12  -0.01     0.00  -0.01   0.00
    31   1    -0.01   0.00   0.01     0.19   0.01   0.06    -0.01   0.00  -0.01
    32   8     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.01  -0.03     0.00   0.00   0.00
    35  29     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    910.7328               921.9485               943.7537
 Red. masses --      2.3763                 2.0482                 2.2586
 Frc consts  --      1.1613                 1.0258                 1.1852
 IR Inten    --      2.6856                 6.7331                 6.5658
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.11   0.09   0.05     0.00   0.03   0.11
     2   6     0.00   0.00   0.00    -0.10   0.02   0.05     0.00   0.11  -0.12
     3   6     0.00   0.00   0.00     0.09   0.09  -0.06    -0.05  -0.04   0.14
     4   1     0.00   0.00   0.01     0.12  -0.30  -0.26     0.16   0.29  -0.03
     5   1     0.01   0.00  -0.01     0.15   0.10   0.58    -0.19  -0.10   0.16
     6   6     0.00   0.00   0.00     0.05  -0.03  -0.04    -0.11  -0.07  -0.07
     7   1     0.00   0.00   0.00     0.26   0.06  -0.05    -0.45  -0.21   0.00
     8   1    -0.01   0.00   0.00     0.01  -0.07   0.04     0.11   0.34  -0.04
     9   7     0.00   0.00   0.00     0.03  -0.15  -0.02     0.10  -0.05  -0.06
    10   1     0.00   0.00   0.01     0.21   0.09  -0.23     0.17   0.14  -0.28
    11   1     0.00   0.00  -0.01     0.03  -0.14   0.38     0.07   0.03   0.07
    12   1     0.00   0.00   0.00     0.02  -0.11  -0.03     0.36  -0.15  -0.09
    13   6     0.00   0.00   0.00    -0.02   0.03   0.01     0.03   0.04   0.08
    14   1     0.00  -0.01   0.00    -0.05  -0.04   0.07    -0.07  -0.13  -0.07
    15   8     0.00   0.00   0.00    -0.02  -0.01   0.00     0.04  -0.01  -0.02
    16   8     0.00   0.00   0.00     0.02   0.01  -0.02    -0.02  -0.02   0.00
    17   1     0.00   0.01   0.00     0.01  -0.03   0.01    -0.01   0.06  -0.06
    18   6    -0.09  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    19   6     0.00   0.04   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.20   0.08   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.06   0.12   0.11     0.01   0.00   0.00    -0.01   0.01   0.00
    22   1    -0.12  -0.16  -0.13     0.00   0.00   0.00    -0.01   0.00  -0.01
    23   6     0.07   0.03  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.26  -0.19  -0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    25   1     0.35   0.02   0.55     0.00   0.00   0.01     0.01  -0.01   0.00
    26   6    -0.04  -0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.11  -0.09  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.06   0.22   0.09     0.00   0.00   0.00     0.01   0.00   0.01
    29   1    -0.01  -0.11  -0.34     0.00   0.00  -0.01     0.01   0.00   0.00
    30   1    -0.10   0.04  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.20  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    32   8    -0.05   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.04   0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03  -0.06  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    946.8494               964.3903               983.2441
 Red. masses --      2.9737                 2.2902                 2.0497
 Frc consts  --      1.5707                 1.2550                 1.1675
 IR Inten    --      1.7996                 5.9690                 1.2475
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.14  -0.11     0.00   0.00   0.00
     2   6     0.00   0.01  -0.01    -0.11  -0.12   0.08     0.00  -0.01   0.00
     3   6     0.00   0.00   0.01     0.10   0.11   0.02     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.07   0.13  -0.17     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.11  -0.16  -0.29     0.01   0.01   0.01
     6   6     0.00   0.00   0.00    -0.06   0.03  -0.06     0.01   0.01   0.00
     7   1    -0.02  -0.01   0.00    -0.02   0.19   0.03     0.00  -0.02  -0.01
     8   1     0.00   0.01   0.00     0.17   0.37   0.00     0.00  -0.01   0.00
     9   7     0.00   0.00   0.00     0.01   0.08   0.01    -0.01   0.00   0.00
    10   1     0.00   0.00  -0.01     0.12   0.09  -0.04     0.00   0.00  -0.01
    11   1     0.00   0.01  -0.01    -0.09  -0.06   0.61     0.01  -0.02  -0.01
    12   1     0.01   0.00   0.00     0.23   0.13  -0.04     0.00  -0.01   0.00
    13   6     0.00   0.00   0.00     0.03   0.01   0.07     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00    -0.12   0.09  -0.05     0.01   0.01   0.00
    15   8     0.00   0.00   0.00     0.05   0.00  -0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.03  -0.04   0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.02   0.06  -0.07     0.00   0.00   0.00
    18   6    -0.15  -0.09  -0.13     0.00   0.00   0.00     0.03  -0.09   0.06
    19   6     0.24  -0.16  -0.01     0.00   0.00   0.00    -0.08  -0.01  -0.06
    20   6    -0.04   0.16   0.09     0.00   0.00   0.00    -0.05   0.08  -0.06
    21   1     0.23  -0.12   0.06     0.00   0.00   0.00     0.10   0.25   0.21
    22   1     0.30  -0.13   0.04     0.00  -0.01   0.00    -0.22  -0.24  -0.23
    23   6    -0.04  -0.01   0.03     0.00   0.00   0.00     0.01   0.02   0.17
    24   1    -0.06   0.22   0.10     0.00   0.00   0.00    -0.08  -0.30  -0.14
    25   1    -0.24   0.43   0.11     0.00   0.01   0.01    -0.08   0.18   0.21
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.06  -0.10
    27   7    -0.01   0.07   0.03     0.00   0.00   0.00     0.06   0.01  -0.02
    28   1    -0.20   0.00  -0.11     0.00   0.01   0.00     0.31   0.23   0.16
    29   1    -0.48   0.03  -0.19    -0.01   0.00  -0.01    -0.11  -0.07  -0.36
    30   1    -0.01   0.00   0.04     0.00   0.00   0.00     0.09   0.08   0.21
    31   1     0.01   0.05   0.02     0.00   0.00   0.00    -0.19   0.01  -0.10
    32   8     0.02   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.03
    33   8    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.03  -0.06  -0.02
    34   1    -0.01   0.02   0.03     0.00   0.00   0.00    -0.02   0.02   0.05
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    990.9581              1008.6742              1042.2174
 Red. masses --      2.4038                 2.4077                 2.8666
 Frc consts  --      1.3908                 1.4433                 1.8346
 IR Inten    --     79.2948                 6.4701                59.3231
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.11  -0.07    -0.07  -0.08   0.10     0.00   0.00   0.00
     2   6     0.03   0.18   0.07     0.05   0.00  -0.10     0.00   0.00   0.00
     3   6     0.04   0.07  -0.03     0.07   0.03  -0.10     0.00   0.00   0.00
     4   1    -0.19  -0.06   0.14    -0.18  -0.12   0.21     0.00   0.00   0.00
     5   1    -0.27  -0.28  -0.04    -0.32  -0.28   0.25     0.02   0.01  -0.01
     6   6    -0.11  -0.11   0.09    -0.07   0.21   0.02     0.00   0.00   0.00
     7   1     0.18   0.44   0.14     0.24  -0.17  -0.16     0.00   0.00   0.00
     8   1    -0.01   0.04   0.07    -0.01   0.07   0.11     0.00  -0.01  -0.01
     9   7     0.10  -0.09  -0.05    -0.03  -0.03   0.02     0.00   0.00   0.00
    10   1    -0.22  -0.05   0.22     0.00  -0.05  -0.08     0.00   0.00   0.00
    11   1    -0.13   0.41  -0.08     0.07  -0.06  -0.28     0.00  -0.01   0.01
    12   1    -0.13  -0.01  -0.04     0.13  -0.25   0.03     0.00   0.00   0.00
    13   6    -0.01   0.00  -0.02     0.04  -0.04   0.00    -0.01   0.00   0.00
    14   1    -0.22  -0.10   0.19    -0.26   0.39   0.08     0.01   0.00   0.00
    15   8    -0.01  -0.01   0.01     0.08   0.02   0.00     0.00   0.00   0.00
    16   8     0.03   0.04  -0.03    -0.04  -0.05   0.04     0.00   0.00   0.00
    17   1     0.03   0.03  -0.04    -0.03   0.10  -0.05     0.00  -0.01   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.19   0.14
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.12  -0.07
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.11   0.07
    21   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.09  -0.25  -0.22
    22   1    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.27  -0.27  -0.33
    23   6     0.00   0.00   0.01     0.00  -0.01   0.00    -0.06  -0.11  -0.05
    24   1    -0.01  -0.02  -0.01     0.00   0.00   0.00    -0.11   0.09   0.06
    25   1    -0.01   0.01   0.01     0.00   0.01   0.00    -0.13   0.31   0.16
    26   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    27   7     0.01   0.00   0.00     0.00   0.00   0.00     0.16  -0.09  -0.10
    28   1     0.02   0.01   0.01    -0.01   0.00   0.00     0.04  -0.05   0.08
    29   1    -0.01   0.00  -0.02    -0.01   0.01   0.01    -0.16   0.25   0.30
    30   1     0.00   0.00   0.01     0.00  -0.01  -0.01    -0.07  -0.19  -0.09
    31   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.08  -0.18  -0.17
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05   0.04
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.04   0.04
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1051.1715              1079.9047              1095.4405
 Red. masses --      2.7941                 1.8938                 1.8031
 Frc consts  --      1.8190                 1.3013                 1.2748
 IR Inten    --     26.1452                 5.5787                28.8097
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.07   0.06
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.07
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.12   0.05
     4   1    -0.01   0.00   0.01     0.01   0.01  -0.01    -0.23  -0.14   0.27
     5   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.16  -0.14   0.04
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.08  -0.05
     7   1     0.01   0.01   0.00     0.00  -0.01  -0.01     0.08   0.40   0.19
     8   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.02   0.03   0.03
     9   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.05   0.01
    10   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.03   0.16   0.07
    11   1     0.00   0.00  -0.01     0.00   0.00   0.01     0.11  -0.19  -0.22
    12   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.53  -0.20  -0.04
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    14   1    -0.01   0.00   0.00     0.00   0.01   0.00     0.20  -0.19  -0.03
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    17   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.01  -0.07   0.03
    18   6     0.14  -0.01  -0.01    -0.08   0.06  -0.06    -0.01   0.00   0.00
    19   6    -0.05  -0.14  -0.08     0.02   0.02   0.13     0.00   0.00   0.00
    20   6     0.06   0.09   0.11     0.09  -0.04  -0.08     0.00   0.00   0.00
    21   1    -0.11  -0.38  -0.35     0.26   0.01   0.05     0.01   0.00   0.00
    22   1    -0.09  -0.04  -0.12    -0.07   0.23   0.05     0.01   0.01   0.01
    23   6    -0.10   0.18   0.03    -0.10   0.02   0.08     0.00   0.00   0.00
    24   1    -0.02   0.20   0.13    -0.19  -0.11  -0.12     0.00   0.00   0.00
    25   1     0.23  -0.11   0.11     0.27  -0.20   0.20     0.01  -0.01   0.00
    26   6     0.04   0.01  -0.02     0.03   0.05  -0.07     0.00   0.00   0.00
    27   7    -0.12  -0.02   0.03     0.05  -0.03  -0.01     0.00   0.00   0.00
    28   1     0.02  -0.13  -0.05     0.04  -0.23  -0.13    -0.01   0.00   0.00
    29   1     0.35  -0.08   0.14    -0.30   0.16   0.20    -0.01   0.01   0.01
    30   1    -0.36   0.30   0.03    -0.45   0.08   0.03    -0.01   0.01   0.00
    31   1    -0.07  -0.03   0.04     0.13  -0.31  -0.13     0.00  -0.01   0.00
    32   8     0.08   0.00   0.01     0.04  -0.01   0.01     0.00   0.00   0.00
    33   8    -0.04  -0.06  -0.05    -0.02  -0.03  -0.01     0.00   0.00   0.00
    34   1    -0.04   0.04   0.04    -0.02   0.03   0.03     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1124.0628              1127.6210              1144.8749
 Red. masses --      1.6138                 1.4324                 3.1534
 Frc consts  --      1.2014                 1.0731                 2.4352
 IR Inten    --     19.4459                25.5196                76.6539
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.02   0.02    -0.03   0.06   0.01    -0.01   0.00   0.00
     2   6     0.08  -0.10  -0.05     0.02  -0.05   0.01     0.00   0.00   0.00
     3   6     0.06   0.02   0.03     0.05  -0.05  -0.02     0.01   0.00   0.01
     4   1    -0.01  -0.16  -0.09    -0.09  -0.20   0.04    -0.02  -0.03   0.01
     5   1    -0.14  -0.13   0.42     0.24   0.23   0.00     0.03   0.02   0.00
     6   6    -0.06  -0.07  -0.01    -0.08  -0.04   0.07     0.00   0.00   0.00
     7   1    -0.07   0.21   0.09    -0.05   0.01  -0.01    -0.02   0.01   0.01
     8   1     0.11   0.07  -0.06     0.07  -0.33  -0.20     0.01  -0.04  -0.03
     9   7     0.03   0.11   0.00     0.02   0.08  -0.06     0.00   0.01   0.00
    10   1     0.07  -0.33  -0.18    -0.05   0.03   0.12    -0.01   0.00   0.02
    11   1     0.02  -0.04  -0.26    -0.01   0.00   0.00     0.00   0.00  -0.01
    12   1    -0.42   0.46   0.02     0.59  -0.01  -0.13     0.07  -0.01  -0.01
    13   6     0.00   0.01   0.03     0.00   0.01   0.01     0.00   0.00   0.00
    14   1     0.01  -0.06  -0.09    -0.39   0.04   0.32    -0.04   0.01   0.02
    15   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    17   1     0.01   0.01  -0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    18   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.15  -0.07  -0.11
    19   6     0.00   0.00   0.00     0.01   0.00   0.00    -0.11  -0.04   0.03
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.08  -0.05
    21   1     0.00   0.00   0.00     0.00   0.00   0.01     0.11  -0.11  -0.13
    22   1    -0.01  -0.01  -0.01     0.01   0.00   0.01    -0.23   0.16  -0.08
    23   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.01  -0.21  -0.01
    24   1     0.00  -0.01   0.00     0.01   0.00   0.00    -0.28  -0.02  -0.09
    25   1    -0.01   0.01   0.00     0.00  -0.01  -0.01     0.08   0.13   0.26
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03   0.00
    27   7     0.00   0.00   0.00     0.00  -0.01   0.00    -0.02   0.23   0.11
    28   1     0.01   0.00   0.00    -0.01   0.01   0.00     0.25  -0.22  -0.15
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.01   0.08
    30   1     0.01   0.00   0.00     0.01   0.02   0.01    -0.22  -0.48  -0.20
    31   1     0.02   0.00   0.00     0.00   0.00   0.00    -0.20   0.05  -0.03
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04   0.03
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1170.4308              1179.0786              1189.6449
 Red. masses --      2.3799                 1.9469                 1.4638
 Frc consts  --      1.9209                 1.5947                 1.2206
 IR Inten    --     41.6026                12.8330               130.6556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.08  -0.08  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05   0.02  -0.13     0.00   0.00  -0.01     0.00   0.00   0.01
     4   1     0.09   0.25   0.12     0.01   0.01   0.00    -0.01  -0.01   0.00
     5   1    -0.20  -0.13  -0.02    -0.01  -0.01   0.00     0.01   0.01  -0.01
     6   6    -0.05  -0.06   0.17     0.00   0.00   0.01     0.00   0.00  -0.01
     7   1     0.37  -0.14  -0.13     0.02  -0.01  -0.01    -0.02   0.00   0.01
     8   1    -0.23   0.18   0.33    -0.01   0.01   0.02     0.01  -0.01  -0.01
     9   7     0.08   0.11  -0.04     0.01   0.01   0.00     0.00  -0.01   0.00
    10   1     0.16   0.21  -0.16     0.01   0.00  -0.01    -0.01   0.00   0.01
    11   1     0.04  -0.21   0.25     0.00  -0.01   0.01     0.00   0.01  -0.01
    12   1    -0.01   0.01  -0.01    -0.02   0.01   0.00     0.01  -0.01   0.00
    13   6    -0.01  -0.06  -0.06     0.00  -0.01   0.00     0.01   0.00   0.00
    14   1     0.20  -0.33   0.10     0.01  -0.02   0.00    -0.01   0.02   0.00
    15   8    -0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.02   0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.02  -0.02
    18   6     0.01   0.00   0.00    -0.02   0.07  -0.01     0.02   0.06  -0.03
    19   6     0.00   0.00   0.00     0.01  -0.07   0.01    -0.01  -0.05   0.04
    20   6     0.00   0.00   0.00    -0.08   0.07  -0.09    -0.03   0.02  -0.04
    21   1     0.02   0.01   0.01     0.06  -0.15  -0.10     0.23   0.06   0.09
    22   1    -0.03  -0.02  -0.02     0.09   0.23   0.12    -0.23  -0.10  -0.21
    23   6    -0.01  -0.01   0.00     0.20   0.01   0.09     0.09   0.02   0.03
    24   1     0.02  -0.03   0.00    -0.41   0.31  -0.08     0.01  -0.12  -0.07
    25   1    -0.02   0.03   0.01     0.10  -0.14  -0.01    -0.15   0.21   0.07
    26   6     0.00   0.00   0.00    -0.01   0.02   0.00    -0.01   0.00   0.01
    27   7    -0.01   0.01   0.00    -0.01  -0.06   0.00    -0.13  -0.02   0.00
    28   1     0.03  -0.02  -0.01    -0.22  -0.02  -0.04     0.17  -0.21  -0.10
    29   1    -0.01   0.00   0.01     0.21  -0.01   0.14     0.07   0.05   0.19
    30   1     0.01  -0.01   0.00     0.07  -0.10   0.00     0.32  -0.01   0.07
    31   1     0.08   0.00   0.02    -0.55  -0.14  -0.19     0.63  -0.20   0.13
    32   8     0.00   0.00   0.00    -0.03   0.01   0.01    -0.01   0.00   0.00
    33   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00  -0.01
    34   1     0.00   0.00   0.00    -0.01  -0.10  -0.06     0.00  -0.04  -0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1251.7580              1252.1895              1268.3042
 Red. masses --      1.2832                 1.2391                 1.4161
 Frc consts  --      1.1846                 1.1447                 1.3421
 IR Inten    --    143.0683                56.7728                10.8115
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.04   0.02   0.01    -0.06  -0.06   0.06
     2   6    -0.02   0.00   0.00    -0.05  -0.01   0.00     0.02   0.03  -0.08
     3   6     0.00  -0.01   0.00    -0.01  -0.04  -0.01     0.06   0.06   0.01
     4   1    -0.01   0.00   0.03    -0.03   0.00   0.08    -0.20  -0.17   0.21
     5   1    -0.01  -0.01   0.00    -0.04  -0.03   0.00     0.36   0.32  -0.35
     6   6     0.00   0.00   0.00    -0.02   0.01  -0.01     0.00  -0.06  -0.02
     7   1    -0.01   0.09   0.04    -0.02   0.28   0.13     0.02  -0.34  -0.17
     8   1     0.00  -0.06  -0.03     0.00  -0.18  -0.09     0.06   0.10   0.04
     9   7     0.01   0.00   0.00     0.03   0.00  -0.01    -0.01   0.02   0.03
    10   1     0.00   0.07   0.02     0.01   0.20   0.05     0.03  -0.06  -0.15
    11   1     0.03  -0.07  -0.01     0.08  -0.23  -0.04    -0.11   0.29   0.17
    12   1    -0.03  -0.01   0.01    -0.10  -0.03   0.01    -0.23  -0.07   0.08
    13   6     0.00  -0.01   0.01     0.00  -0.02   0.04     0.00  -0.02   0.03
    14   1     0.00   0.09  -0.06    -0.01   0.27  -0.20    -0.03  -0.04   0.00
    15   8    -0.02   0.00   0.00    -0.06  -0.01   0.00    -0.04   0.00   0.00
    16   8     0.02  -0.01   0.00     0.06  -0.02   0.01     0.03   0.00  -0.01
    17   1     0.04   0.19  -0.14     0.12   0.57  -0.43     0.06   0.27  -0.19
    18   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    20   6     0.02  -0.01  -0.03    -0.01   0.00   0.01     0.00   0.00   0.00
    21   1    -0.02  -0.12  -0.10     0.00   0.04   0.03     0.00   0.01   0.00
    22   1    -0.01   0.07   0.03     0.01  -0.02   0.00     0.01   0.00   0.00
    23   6     0.00  -0.01   0.02     0.00   0.00  -0.01     0.00   0.00   0.00
    24   1    -0.07   0.00  -0.04     0.02   0.01   0.01     0.00   0.01   0.00
    25   1    -0.06   0.11   0.07     0.03  -0.04  -0.02     0.01  -0.01   0.00
    26   6     0.00  -0.04  -0.06     0.00   0.01   0.02     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.14   0.06   0.01     0.05  -0.02   0.00     0.01   0.00   0.00
    29   1     0.17  -0.07  -0.01    -0.06   0.03   0.00    -0.02   0.01   0.00
    30   1     0.03   0.21   0.13    -0.02  -0.07  -0.05    -0.01  -0.01  -0.01
    31   1     0.04   0.11   0.06    -0.02  -0.03  -0.02     0.00  -0.01   0.00
    32   8    -0.08  -0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    33   8     0.07  -0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    34   1     0.13   0.67   0.48    -0.04  -0.21  -0.15     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1272.7543              1276.0457              1310.6798
 Red. masses --      1.3790                 1.2678                 1.3615
 Frc consts  --      1.3162                 1.2163                 1.3780
 IR Inten    --    147.8566                30.1219                34.0100
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.08  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.19   0.11  -0.28     0.00   0.00  -0.01     0.00   0.00   0.00
     5   1    -0.12  -0.11   0.22     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.03   0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00  -0.16  -0.07     0.00  -0.01  -0.01     0.00   0.00   0.00
     8   1    -0.01   0.24   0.11     0.00   0.01   0.01     0.00   0.01   0.00
     9   7    -0.07   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.04  -0.33   0.02     0.00  -0.02   0.00     0.00   0.01   0.01
    11   1    -0.11   0.29   0.02    -0.01   0.02   0.01     0.00  -0.01  -0.01
    12   1     0.37  -0.03  -0.09     0.01   0.00   0.00     0.01   0.00   0.00
    13   6     0.00  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.16  -0.19   0.07     0.01  -0.01   0.00     0.01  -0.01   0.00
    15   8    -0.06   0.00   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    16   8     0.04  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.09   0.40  -0.28     0.01   0.04  -0.03     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.03  -0.01  -0.02     0.00  -0.04   0.08
    19   6     0.00   0.00  -0.01    -0.01  -0.01   0.09     0.00   0.01  -0.05
    20   6     0.00   0.00   0.00     0.04  -0.01  -0.05     0.02   0.03  -0.04
    21   1     0.00   0.01   0.01    -0.02  -0.26  -0.21    -0.30  -0.19  -0.22
    22   1     0.01   0.00   0.00    -0.11   0.11  -0.01     0.29   0.26   0.30
    23   6     0.00   0.00   0.00    -0.04  -0.03  -0.01     0.02  -0.08   0.04
    24   1     0.00   0.01   0.00     0.01  -0.16  -0.08    -0.24   0.18  -0.03
    25   1     0.01  -0.02  -0.01    -0.22   0.36   0.13     0.11  -0.06   0.08
    26   6     0.00   0.00   0.00     0.00   0.03   0.00     0.00   0.00  -0.04
    27   7     0.00   0.00   0.00     0.04   0.00  -0.02    -0.05   0.01  -0.04
    28   1     0.02  -0.01   0.00    -0.34   0.13   0.00     0.17   0.09   0.13
    29   1    -0.03   0.01   0.00     0.38  -0.16  -0.01    -0.22   0.04  -0.11
    30   1    -0.01  -0.02  -0.01     0.12   0.21   0.15    -0.02   0.18   0.17
    31   1    -0.01  -0.01  -0.01    -0.01   0.24   0.08     0.47   0.05   0.12
    32   8     0.00   0.00   0.00     0.04   0.00   0.00     0.00   0.00   0.01
    33   8     0.00   0.00   0.00    -0.03   0.01   0.01     0.00   0.02   0.02
    34   1     0.00   0.02   0.01    -0.06  -0.31  -0.23    -0.02  -0.14  -0.10
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1318.0322              1329.4790              1330.6818
 Red. masses --      1.2749                 1.2536                 1.1943
 Frc consts  --      1.3049                 1.3055                 1.2460
 IR Inten    --     17.8779                 6.9397                41.3072
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03   0.02    -0.08   0.01  -0.07     0.00   0.00   0.00
     2   6     0.02  -0.03  -0.02    -0.01   0.01   0.03     0.00   0.00   0.00
     3   6     0.06  -0.04   0.00     0.05   0.00   0.03     0.00   0.00   0.00
     4   1    -0.10  -0.10   0.11    -0.09  -0.20  -0.09     0.00   0.00   0.00
     5   1     0.08   0.08   0.05     0.08   0.08   0.01     0.00   0.00   0.00
     6   6    -0.09   0.05   0.04    -0.04   0.02   0.04     0.00   0.00   0.00
     7   1    -0.02   0.29   0.13    -0.09  -0.29  -0.12     0.00   0.00   0.00
     8   1     0.10  -0.07  -0.11     0.11   0.37   0.10     0.00   0.00   0.00
     9   7    -0.02   0.00  -0.03     0.05   0.00  -0.01     0.00   0.00   0.00
    10   1    -0.04  -0.03   0.04    -0.15   0.37   0.37     0.00   0.01   0.01
    11   1    -0.13   0.26   0.27     0.16  -0.34  -0.32     0.00   0.00   0.00
    12   1     0.03  -0.33   0.02    -0.01  -0.03   0.00    -0.01  -0.01   0.00
    13   6     0.00   0.00  -0.02     0.00  -0.02  -0.01     0.00   0.00   0.00
    14   1     0.53  -0.15  -0.46     0.23  -0.17  -0.10     0.01   0.00  -0.01
    15   8     0.02   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    17   1    -0.02  -0.10   0.06     0.01   0.03   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.02
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.03
    21   1     0.01   0.01   0.01     0.01   0.01   0.01    -0.15  -0.21  -0.20
    22   1     0.00  -0.01  -0.01    -0.01  -0.01  -0.01     0.17   0.32   0.27
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.08  -0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22  -0.37  -0.09
    25   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.20   0.32   0.08
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.05
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04   0.02
    28   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.22  -0.09   0.00
    29   1     0.01   0.00   0.00     0.01   0.00   0.00    -0.33   0.12  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.19  -0.14
    31   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.19  -0.11  -0.06
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.02
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.09   0.06
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1346.8237              1373.6065              1380.7093
 Red. masses --      1.3475                 1.5741                 1.4594
 Frc consts  --      1.4401                 1.7499                 1.6392
 IR Inten    --      3.3800               314.8346                66.0113
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04   0.01   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.04  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02  -0.04  -0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.12   0.08  -0.15     0.01   0.01  -0.01
     5   1     0.00   0.00   0.00     0.04   0.05   0.06     0.01   0.01   0.00
     6   6     0.00   0.00   0.00     0.04  -0.08   0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.02   0.09   0.02     0.00   0.02   0.01
     8   1     0.00   0.00   0.00    -0.04   0.35   0.21     0.00   0.02   0.01
     9   7     0.00   0.00   0.00    -0.02   0.03  -0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.08   0.07   0.18    -0.01   0.01   0.01
    11   1     0.00   0.00   0.00    -0.04   0.12   0.04     0.00   0.01   0.00
    12   1     0.00   0.00   0.00    -0.02  -0.29   0.03     0.00  -0.02   0.00
    13   6     0.00   0.00   0.00    -0.02  -0.08   0.11     0.00   0.00   0.01
    14   1     0.00   0.01   0.00    -0.18   0.64  -0.29    -0.01   0.04  -0.02
    15   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.02   0.07  -0.06     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.20   0.13     0.00  -0.01   0.01
    18   6     0.05   0.02   0.00     0.00   0.00   0.00    -0.01  -0.04   0.00
    19   6    -0.02  -0.07  -0.01     0.00   0.00   0.00     0.08   0.09   0.07
    20   6    -0.02   0.11  -0.01     0.00   0.00   0.00    -0.03   0.03  -0.04
    21   1     0.19   0.10   0.14     0.01   0.02   0.02    -0.28  -0.36  -0.36
    22   1     0.09   0.19   0.14     0.01   0.01   0.01    -0.19  -0.31  -0.27
    23   6    -0.08  -0.03  -0.02     0.00   0.00   0.00    -0.04   0.00   0.02
    24   1     0.16  -0.34  -0.08     0.00   0.00   0.00    -0.10   0.06  -0.04
    25   1     0.36  -0.36   0.03    -0.02   0.02   0.00     0.22  -0.29  -0.02
    26   6     0.00  -0.03   0.00     0.00  -0.01  -0.01     0.01   0.06   0.08
    27   7    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
    28   1    -0.36   0.08  -0.01     0.02  -0.01   0.00     0.02   0.01   0.01
    29   1    -0.11   0.09   0.08     0.00   0.01   0.01    -0.08  -0.02  -0.09
    30   1     0.48  -0.01   0.12    -0.01   0.04   0.01     0.38  -0.28  -0.02
    31   1    -0.01   0.14   0.07    -0.01   0.00   0.00     0.07  -0.03  -0.01
    32   8     0.01   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    33   8     0.00   0.02   0.01     0.00   0.01   0.00    -0.01  -0.04  -0.04
    34   1     0.01   0.01   0.00     0.00  -0.01  -0.01     0.00   0.11   0.08
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1389.6325              1393.4817              1413.3474
 Red. masses --      1.3543                 1.4230                 1.5065
 Frc consts  --      1.5408                 1.6280                 1.7730
 IR Inten    --     20.1448               132.2834                81.5743
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.05   0.07     0.00   0.00   0.00    -0.01  -0.01   0.01
     2   6    -0.02   0.05   0.04     0.00   0.00   0.00     0.01   0.00   0.00
     3   6     0.01  -0.10  -0.05     0.00  -0.01   0.00     0.00   0.01   0.00
     4   1     0.13   0.12  -0.12    -0.01   0.00   0.01     0.06   0.06  -0.06
     5   1     0.30   0.28  -0.27     0.02   0.01  -0.02     0.01   0.01  -0.02
     6   6     0.00   0.04   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
     7   1     0.08   0.46   0.20     0.00   0.02   0.01     0.01   0.00  -0.01
     8   1     0.05   0.38   0.10     0.01   0.02   0.00    -0.01  -0.07  -0.02
     9   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.14  -0.17  -0.25     0.02  -0.02  -0.03    -0.02   0.02   0.03
    11   1     0.08  -0.16  -0.26     0.01  -0.02  -0.02     0.01  -0.01  -0.02
    12   1     0.06   0.05  -0.02     0.01   0.03  -0.01    -0.01  -0.02   0.01
    13   6     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.14   0.14     0.01  -0.03   0.02     0.02   0.00  -0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.06   0.00  -0.05    -0.01   0.02  -0.01
    19   6     0.00   0.00   0.00     0.01   0.05   0.03    -0.04  -0.02  -0.06
    20   6     0.00   0.00   0.00     0.01  -0.03   0.00     0.09  -0.07  -0.02
    21   1     0.01   0.01   0.01    -0.09  -0.07  -0.09     0.13   0.22   0.19
    22   1     0.01   0.01   0.01    -0.15  -0.16  -0.17     0.10   0.10   0.12
    23   6     0.00   0.00   0.00     0.00   0.00  -0.03    -0.10   0.00  -0.01
    24   1     0.01  -0.01   0.00    -0.11   0.12   0.01    -0.37   0.50   0.05
    25   1     0.00   0.00   0.00    -0.05   0.04  -0.04    -0.06   0.16   0.10
    26   6     0.00   0.00   0.00    -0.01  -0.08  -0.08     0.01   0.07   0.07
    27   7     0.00   0.00   0.00    -0.02  -0.05   0.07     0.02  -0.01   0.02
    28   1    -0.01   0.01   0.00     0.14  -0.14  -0.08     0.17  -0.05  -0.01
    29   1     0.03  -0.01   0.00    -0.44   0.20   0.09     0.07  -0.01   0.04
    30   1    -0.02  -0.03  -0.02     0.27   0.49   0.26     0.55  -0.05   0.10
    31   1     0.02   0.00   0.00    -0.36   0.03   0.02    -0.08   0.03   0.01
    32   8     0.00   0.00   0.00     0.00   0.01   0.01     0.01  -0.01  -0.01
    33   8     0.00   0.00   0.00     0.01   0.05   0.04    -0.01  -0.04  -0.03
    34   1     0.00   0.01   0.01     0.00  -0.13  -0.09    -0.01   0.07   0.05
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1416.5189              1425.8472              1431.6038
 Red. masses --      1.3478                 1.4345                 1.5098
 Frc consts  --      1.5934                 1.7183                 1.8231
 IR Inten    --      4.8363                96.9343                56.8060
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.08  -0.08     0.00  -0.01   0.00     0.02  -0.03   0.00
     2   6    -0.04   0.00   0.00    -0.01   0.01   0.01    -0.04   0.05   0.05
     3   6    -0.01  -0.09   0.01     0.00   0.01   0.00     0.02   0.05   0.02
     4   1    -0.44  -0.39   0.44     0.00   0.01   0.00    -0.06  -0.05   0.08
     5   1    -0.07  -0.06   0.12     0.01   0.00  -0.03     0.02   0.00  -0.13
     6   6     0.04   0.01  -0.01    -0.01   0.00   0.01    -0.03   0.01   0.07
     7   1    -0.05   0.02   0.05     0.00  -0.04  -0.02    -0.02  -0.17  -0.08
     8   1     0.05   0.47   0.15     0.00  -0.07  -0.03     0.00  -0.22  -0.08
     9   7    -0.01  -0.01   0.00    -0.01  -0.01  -0.01    -0.03  -0.05  -0.03
    10   1     0.09  -0.11  -0.20     0.04  -0.04  -0.07     0.18  -0.20  -0.34
    11   1    -0.05   0.04   0.15     0.01  -0.04  -0.05     0.06  -0.14  -0.20
    12   1     0.06   0.13  -0.03     0.06   0.10  -0.03     0.28   0.44  -0.15
    13   6     0.00  -0.01   0.01    -0.01  -0.02   0.02    -0.01  -0.09   0.07
    14   1    -0.10   0.03   0.12     0.06   0.02  -0.07     0.24   0.18  -0.34
    15   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    16   8     0.00   0.01   0.00     0.00   0.01  -0.01     0.02   0.06  -0.04
    17   1     0.00  -0.01   0.00     0.00  -0.01   0.01     0.01  -0.10   0.08
    18   6    -0.01   0.00   0.00    -0.14   0.03  -0.01     0.03  -0.01   0.00
    19   6     0.00   0.00  -0.01     0.03  -0.02  -0.01    -0.01   0.00   0.00
    20   6     0.01  -0.01   0.00    -0.03   0.05   0.00     0.01  -0.01   0.00
    21   1     0.02   0.02   0.02    -0.04  -0.09  -0.07     0.01   0.02   0.01
    22   1     0.02   0.02   0.02     0.11   0.04   0.07    -0.02  -0.01  -0.02
    23   6    -0.02   0.00   0.00    -0.04   0.00  -0.02     0.01   0.00   0.01
    24   1    -0.04   0.06   0.01     0.10  -0.17  -0.03    -0.02   0.04   0.01
    25   1     0.00   0.01   0.01     0.13  -0.16  -0.03    -0.03   0.04   0.01
    26   6     0.00   0.01   0.01    -0.01  -0.06  -0.04     0.00   0.01   0.01
    27   7     0.00   0.00   0.00     0.03   0.02   0.04    -0.01   0.00  -0.01
    28   1     0.04  -0.01   0.00     0.67  -0.16  -0.01    -0.16   0.04   0.00
    29   1     0.04  -0.01   0.00     0.47  -0.20   0.02    -0.10   0.04  -0.01
    30   1     0.08  -0.02   0.01     0.17   0.08   0.07    -0.04  -0.04  -0.02
    31   1     0.00   0.00   0.00    -0.10  -0.09  -0.05     0.04   0.01   0.01
    32   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.01   0.03   0.02     0.00  -0.01  -0.01
    34   1     0.00   0.01   0.01     0.01  -0.04  -0.04     0.00   0.01   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1477.5260              1486.0359              1514.1841
 Red. masses --      2.1662                 1.4863                 2.4334
 Frc consts  --      2.7862                 1.9339                 3.2871
 IR Inten    --    321.2313                 5.1264               323.7510
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.00   0.04    -0.02   0.00   0.02
     2   6     0.00   0.00   0.00     0.03  -0.03  -0.12     0.01   0.00  -0.03
     3   6     0.00   0.00   0.00     0.00  -0.03  -0.01    -0.02  -0.01  -0.02
     4   1    -0.01  -0.02   0.01     0.05   0.09  -0.03     0.00   0.02   0.00
     5   1    -0.01   0.00  -0.01     0.05   0.05   0.02     0.07   0.07  -0.03
     6   6     0.00   0.00   0.00     0.01   0.06  -0.02     0.03  -0.12   0.13
     7   1     0.00   0.00   0.00     0.01   0.17   0.07     0.19  -0.08  -0.03
     8   1     0.00   0.01   0.01     0.00   0.03   0.01     0.04   0.24   0.00
     9   7     0.00   0.00   0.00    -0.01  -0.09   0.04    -0.03  -0.05  -0.01
    10   1    -0.01  -0.01   0.00    -0.21   0.33   0.32    -0.01   0.11   0.04
    11   1     0.00  -0.01   0.01    -0.06   0.17   0.26    -0.04   0.09   0.01
    12   1     0.00   0.01   0.00     0.11   0.70  -0.10     0.22   0.44  -0.12
    13   6     0.00   0.00   0.00     0.00  -0.07   0.04     0.03   0.22  -0.14
    14   1     0.00   0.01  -0.01     0.02  -0.13   0.12     0.07   0.54  -0.41
    15   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.02  -0.02   0.01
    16   8     0.00   0.00   0.00     0.01   0.03  -0.02    -0.04  -0.09   0.07
    17   1     0.00   0.00   0.00     0.01  -0.03   0.02    -0.03   0.09  -0.06
    18   6    -0.01   0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.02   0.03   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.08  -0.15  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.10  -0.19   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.05  -0.09  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03   0.19   0.11     0.00   0.00   0.00     0.00  -0.01   0.00
    27   7     0.00  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.33  -0.14  -0.07     0.00   0.00   0.00     0.02  -0.01   0.00
    29   1    -0.06   0.08   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.26   0.45   0.17     0.00   0.00   0.00     0.00  -0.01   0.00
    31   1    -0.14   0.52   0.25     0.01  -0.01   0.00    -0.02   0.03   0.01
    32   8    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.03  -0.08  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.12   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1530.5632              1549.6041              1551.7674
 Red. masses --      1.2729                 1.0993                 1.1017
 Frc consts  --      1.7568                 1.5553                 1.5630
 IR Inten    --     10.8535                 3.1807                 4.4072
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.04
     4   1     0.00   0.02   0.00    -0.01   0.02   0.01    -0.10   0.28   0.13
     5   1     0.01   0.00   0.01     0.02   0.00   0.02     0.18   0.03   0.25
     6   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     7   1     0.00   0.00   0.00     0.03  -0.01   0.00     0.59  -0.13   0.08
     8   1     0.00  -0.01  -0.01     0.01   0.01  -0.03     0.26   0.17  -0.55
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.01   0.00     0.00   0.01   0.00     0.04   0.06  -0.01
    11   1     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.03   0.03  -0.06
    12   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.04   0.01
    13   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.02   0.02
    14   1     0.00  -0.01   0.01     0.00   0.00   0.00    -0.02  -0.02   0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   6    -0.01   0.03  -0.03    -0.01  -0.01  -0.02     0.00   0.00   0.00
    19   6     0.02  -0.01   0.00    -0.06   0.04   0.00     0.00   0.00   0.00
    20   6    -0.01  -0.02  -0.03     0.02   0.01   0.02     0.00   0.00   0.00
    21   1    -0.10   0.02   0.06     0.50  -0.09  -0.32    -0.03   0.01   0.02
    22   1    -0.07   0.08  -0.09     0.25  -0.46   0.28    -0.01   0.03  -0.01
    23   6    -0.01   0.05   0.08     0.00   0.02   0.02     0.00   0.00   0.00
    24   1     0.11   0.18   0.02    -0.24  -0.13  -0.04     0.01   0.01   0.00
    25   1     0.03  -0.01   0.22    -0.04   0.02  -0.25     0.00   0.00   0.01
    26   6    -0.01  -0.06  -0.03     0.00  -0.02  -0.01     0.00   0.00   0.00
    27   7     0.00  -0.06  -0.04     0.00  -0.02  -0.01     0.00   0.00   0.00
    28   1     0.16  -0.14  -0.07     0.08   0.16   0.03    -0.01  -0.01   0.00
    29   1    -0.05   0.05   0.01    -0.03   0.02   0.20     0.00   0.00  -0.01
    30   1    -0.07  -0.38  -0.14    -0.02  -0.11  -0.04     0.00   0.02   0.01
    31   1    -0.01   0.72   0.33     0.01   0.18   0.08     0.00  -0.02  -0.01
    32   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.01   0.02   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00  -0.03  -0.02     0.00  -0.01  -0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1561.2249              1564.5517              1574.1782
 Red. masses --      1.0982                 1.0871                 1.1077
 Frc consts  --      1.5770                 1.5679                 1.6173
 IR Inten    --     11.4722                13.7739                 0.0801
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.05  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.20   0.52   0.26     0.00   0.01   0.00     0.00   0.00   0.00
     5   1     0.38   0.07   0.42     0.01   0.00   0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.25   0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.12  -0.08   0.23     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.17  -0.20   0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    11   1     0.14  -0.19   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.04  -0.04    -0.01  -0.04  -0.04
    19   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.04  -0.02   0.00
    20   6     0.00   0.00   0.00    -0.04  -0.02  -0.04     0.04   0.01   0.04
    21   1     0.00   0.00   0.00     0.05  -0.01  -0.05    -0.30   0.05   0.19
    22   1     0.00   0.00   0.00     0.03  -0.06   0.03    -0.15   0.27  -0.17
    23   6     0.00   0.00   0.00     0.01  -0.01  -0.01    -0.01   0.02   0.01
    24   1    -0.01   0.00   0.00     0.40   0.25   0.06    -0.36  -0.23  -0.05
    25   1     0.00   0.00  -0.01     0.06  -0.02   0.44    -0.06   0.02  -0.41
    26   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    28   1     0.00  -0.01   0.00     0.12   0.50   0.13     0.13   0.41   0.09
    29   1     0.00   0.00  -0.01    -0.03   0.01   0.51    -0.02   0.01   0.43
    30   1     0.00   0.00   0.00     0.00   0.05   0.01     0.00  -0.08  -0.03
    31   1     0.00  -0.01   0.00    -0.02  -0.10  -0.06     0.03   0.05   0.03
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1581.7875              1810.7587              1848.6386
 Red. masses --      1.0946                 8.8495                 9.7687
 Frc consts  --      1.6136                17.0958                19.6694
 IR Inten    --      4.0205               831.0499               517.1866
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.02     0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.06   0.04    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.02   0.00  -0.01    -0.01   0.01   0.01     0.00   0.00   0.00
     4   1    -0.06   0.18   0.09     0.01  -0.02   0.00    -0.02   0.01   0.02
     5   1     0.12   0.01   0.16    -0.03  -0.02  -0.01     0.02   0.01   0.01
     6   6     0.00   0.01   0.00    -0.05   0.03  -0.03     0.00   0.00   0.00
     7   1    -0.17   0.04  -0.03     0.01   0.02   0.01     0.00   0.00   0.00
     8   1    -0.08  -0.07   0.16     0.00  -0.03  -0.04     0.00   0.01   0.00
     9   7     0.00  -0.01   0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    10   1     0.42   0.48  -0.13     0.00   0.00   0.00     0.02   0.02  -0.01
    11   1    -0.33   0.39  -0.39     0.01  -0.02   0.00    -0.02   0.02  -0.02
    12   1     0.00   0.00   0.01    -0.04  -0.06   0.02     0.01   0.01   0.00
    13   6     0.00   0.00   0.00     0.69  -0.02   0.00    -0.07   0.00   0.00
    14   1     0.00  -0.02   0.02    -0.08   0.13  -0.06     0.01  -0.01   0.00
    15   8     0.00   0.00   0.00    -0.40   0.02   0.00     0.04   0.00   0.00
    16   8     0.00   0.00   0.00    -0.06   0.01  -0.01     0.01   0.00   0.00
    17   1     0.00   0.00   0.00    -0.08  -0.43   0.33     0.01   0.04  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07   0.05   0.03
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.01
    25   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.01   0.01
    26   6     0.00   0.00   0.00     0.06  -0.01   0.00     0.72  -0.02   0.01
    27   7     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00  -0.01
    28   1     0.00   0.00   0.00     0.01  -0.01   0.00    -0.01   0.01   0.01
    29   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.03  -0.02  -0.02
    30   1     0.00   0.01   0.00     0.01   0.00   0.00     0.03  -0.04  -0.01
    31   1     0.00  -0.01   0.00    -0.05   0.00  -0.01     0.05  -0.02  -0.01
    32   8     0.00   0.00   0.00    -0.04   0.00   0.00    -0.43   0.01  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02   0.01
    34   1     0.00   0.01   0.00     0.00  -0.04  -0.03    -0.07  -0.41  -0.30
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3153.4459              3165.6719              3170.8874
 Red. masses --      1.0821                 1.0628                 1.0679
 Frc consts  --      6.3400                 6.2755                 6.3262
 IR Inten    --     12.9174                17.5173                28.1478
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04  -0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32   0.04  -0.28
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.13  -0.04
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04   0.09
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01  -0.02
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.56  -0.28   0.52
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.28  -0.16   0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.02    -0.03  -0.02  -0.05     0.00   0.00   0.00
    21   1     0.01  -0.03   0.02    -0.04   0.16  -0.13     0.00   0.00   0.00
    22   1     0.01   0.00  -0.01    -0.10  -0.01   0.10     0.00   0.00   0.00
    23   6     0.01   0.03  -0.07     0.01   0.01  -0.02     0.00   0.00   0.00
    24   1     0.03   0.05  -0.28    -0.07  -0.15   0.73     0.00   0.00   0.00
    25   1    -0.06  -0.04   0.02     0.42   0.33  -0.09     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.01  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    29   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.18  -0.41   0.84    -0.05  -0.12   0.24     0.00   0.00   0.00
    31   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3175.5447              3179.5839              3181.0946
 Red. masses --      1.0621                 1.0699                 1.0616
 Frc consts  --      6.3102                 6.3727                 6.3292
 IR Inten    --     21.7570                12.3136                36.2705
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03  -0.05     0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.01    -0.05  -0.01   0.02     0.00   0.00   0.00
     4   1     0.54  -0.08   0.47    -0.02   0.00  -0.02     0.00   0.00   0.00
     5   1    -0.27   0.42   0.11    -0.04   0.05   0.02     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.03   0.02   0.03     0.00   0.00   0.00
     7   1     0.01   0.02  -0.06     0.07   0.20  -0.48     0.00   0.00   0.00
     8   1    -0.05   0.01  -0.02     0.55  -0.13   0.26     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.27  -0.14   0.25     0.04  -0.02   0.03     0.00   0.00   0.00
    11   1    -0.19  -0.12   0.01    -0.02  -0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.04   0.03   0.04    -0.37  -0.27  -0.35     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.04   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.49  -0.41
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.50  -0.05   0.46
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04  -0.21
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.07   0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.05  -0.15
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.14   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.04
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3186.3589              3195.1195              3215.9490
 Red. masses --      1.0792                 1.0623                 1.1073
 Frc consts  --      6.4557                 6.3893                 6.7473
 IR Inten    --     18.2053                23.5091                 4.6317
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.08   0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.04  -0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.06   0.16  -0.39     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.34  -0.08   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.04  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.51   0.37   0.50     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.03  -0.06     0.00  -0.01   0.00
    19   6     0.00   0.00   0.00     0.01  -0.01   0.01     0.02   0.03  -0.04
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.04
    21   1     0.00   0.00   0.00    -0.04   0.16  -0.13     0.08  -0.32   0.26
    22   1     0.00   0.00   0.00    -0.06  -0.01   0.05    -0.30  -0.02   0.26
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    24   1     0.00   0.00   0.00     0.01   0.01  -0.06     0.03   0.08  -0.40
    25   1     0.00   0.00   0.00    -0.03  -0.02   0.01     0.53   0.41  -0.10
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00  -0.01    -0.05  -0.22   0.75     0.00   0.00  -0.02
    29   1     0.00   0.00   0.00     0.19   0.53  -0.05     0.05   0.13  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04  -0.08
    31   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3226.8006              3231.4300              3237.4389
 Red. masses --      1.1055                 1.1076                 1.1063
 Frc consts  --      6.7819                 6.8143                 6.8318
 IR Inten    --      7.4163                21.9179                21.8774
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.05   0.00     0.00   0.00   0.00    -0.05   0.04  -0.01
     2   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.02   0.01   0.00
     3   6    -0.02   0.02  -0.05     0.00   0.00   0.00    -0.03   0.03  -0.06
     4   1    -0.24   0.03  -0.21     0.00   0.00   0.00     0.28  -0.03   0.25
     5   1    -0.34   0.54   0.15     0.00   0.00   0.00     0.26  -0.42  -0.12
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.09  -0.21   0.48     0.00   0.00   0.00    -0.08  -0.19   0.44
     8   1     0.36  -0.08   0.16     0.00   0.00   0.00     0.48  -0.11   0.22
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03   0.01  -0.03     0.00   0.00   0.00    -0.02   0.01  -0.01
    11   1     0.10   0.06  -0.01     0.00   0.00   0.00    -0.20  -0.13   0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.02   0.02     0.00   0.00   0.00     0.04   0.03   0.04
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.03  -0.03   0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03  -0.03   0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.10   0.38  -0.31     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.42   0.03  -0.37     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.03   0.06  -0.34     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.37   0.29  -0.07     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00  -0.02   0.09     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.09  -0.24   0.02     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.01   0.03  -0.05     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3249.7811              3256.2525              3575.4213
 Red. masses --      1.1049                 1.1099                 1.0756
 Frc consts  --      6.8753                 6.9337                 8.1011
 IR Inten    --     16.1923                21.9591                34.0398
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.09  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.13  -0.02   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.08  -0.12  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01  -0.03   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.07  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.26  -0.14   0.25     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.75   0.47  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.02  -0.07   0.05     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.05   0.16  -0.13     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.14   0.01  -0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.01  -0.05     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.03   0.03  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.06
    28   1     0.00   0.00   0.00     0.03   0.15  -0.56     0.00   0.00   0.02
    29   1     0.00   0.00   0.00     0.27   0.71  -0.05     0.00  -0.01   0.00
    30   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01  -0.01   0.02
    31   1     0.00   0.00   0.00     0.00  -0.01   0.02    -0.24  -0.41   0.87
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3652.8708              3921.1469              3941.5834
 Red. masses --      1.0767                 1.0676                 1.0672
 Frc consts  --      8.4649                 9.6709                 9.7688
 IR Inten    --     72.2954               265.4860               211.8490
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7    -0.01  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.15   0.15   0.97     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.06   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.99  -0.07   0.05     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.99  -0.08  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number 29 and mass  62.92960
 Atom    36 has atomic number 17 and mass  34.96885
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3515.953147410.807677670.41113
           X            0.99959  -0.02868   0.00248
           Y            0.02848   0.99775   0.06070
           Z           -0.00422  -0.06061   0.99815
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02463     0.01169     0.01129
 Rotational constants (GHZ):           0.51330     0.24353     0.23529
 Zero-point vibrational energy     810539.6 (Joules/Mol)
                                  193.72361 (Kcal/Mol)
 Warning -- explicit consideration of  28 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     42.20    66.68    78.05    91.29    99.42
          (Kelvin)            132.94   152.86   159.32   169.32   178.24
                              209.05   226.94   274.13   311.73   346.14
                              358.68   400.90   436.27   449.46   477.99
                              586.54   645.80   717.93   730.00   773.03
                              803.26   838.94   873.38   977.49   999.49
                             1036.80  1051.18  1115.49  1162.97  1200.66
                             1231.56  1310.34  1326.48  1357.85  1362.30
                             1387.54  1414.67  1425.77  1451.26  1499.52
                             1512.40  1553.74  1576.09  1617.27  1622.39
                             1647.22  1683.99  1696.43  1711.63  1801.00
                             1801.62  1824.80  1831.21  1835.94  1885.77
                             1896.35  1912.82  1914.55  1937.78  1976.31
                             1986.53  1999.37  2004.91  2033.49  2038.05
                             2051.47  2059.76  2125.83  2138.07  2178.57
                             2202.14  2229.53  2232.64  2246.25  2251.04
                             2264.89  2275.84  2605.27  2659.78  4537.10
                             4554.69  4562.19  4568.89  4574.71  4576.88
                             4584.45  4597.06  4627.03  4642.64  4649.30
                             4657.95  4675.70  4685.02  5144.23  5255.66
                             5641.65  5671.05
 
 Zero-point correction=                           0.308718 (Hartree/Particle)
 Thermal correction to Energy=                    0.327563
 Thermal correction to Enthalpy=                  0.328507
 Thermal correction to Gibbs Free Energy=         0.258986
 Sum of electronic and zero-point Energies=          -2902.015682
 Sum of electronic and thermal Energies=             -2901.996837
 Sum of electronic and thermal Enthalpies=           -2901.995893
 Sum of electronic and thermal Free Energies=        -2902.065414
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.549             67.751            146.319
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.657
 Vibrational            203.771             61.789             68.025
 Vibration     1          0.593              1.984              5.874
 Vibration     2          0.595              1.979              4.968
 Vibration     3          0.596              1.976              4.656
 Vibration     4          0.597              1.972              4.347
 Vibration     5          0.598              1.969              4.179
 Vibration     6          0.602              1.955              3.609
 Vibration     7          0.605              1.944              3.336
 Vibration     8          0.607              1.941              3.256
 Vibration     9          0.608              1.935              3.138
 Vibration    10          0.610              1.929              3.039
 Vibration    11          0.617              1.908              2.733
 Vibration    12          0.621              1.894              2.577
 Vibration    13          0.634              1.853              2.223
 Vibration    14          0.646              1.816              1.987
 Vibration    15          0.658              1.778              1.799
 Vibration    16          0.662              1.764              1.736
 Vibration    17          0.679              1.713              1.542
 Vibration    18          0.695              1.668              1.399
 Vibration    19          0.701              1.650              1.350
 Vibration    20          0.714              1.611              1.249
 Vibration    21          0.772              1.454              0.935
 Vibration    22          0.808              1.363              0.799
 Vibration    23          0.854              1.252              0.661
 Vibration    24          0.863              1.234              0.640
 Vibration    25          0.892              1.168              0.571
 Vibration    26          0.914              1.122              0.527
 Vibration    27          0.940              1.068              0.480
 Vibration    28          0.966              1.017              0.438
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.749481-119       -119.125239       -274.296000
 Total V=0       0.749864D+23         22.874982         52.671593
 Vib (Bot)       0.317106-134       -134.498795       -309.694921
 Vib (Bot)    1  0.705854D+01          0.848715          1.954238
 Vib (Bot)    2  0.446200D+01          0.649530          1.495598
 Vib (Bot)    3  0.380918D+01          0.580831          1.337414
 Vib (Bot)    4  0.325310D+01          0.512298          1.179610
 Vib (Bot)    5  0.298508D+01          0.474955          1.093625
 Vib (Bot)    6  0.222431D+01          0.347196          0.799448
 Vib (Bot)    7  0.192931D+01          0.285402          0.657161
 Vib (Bot)    8  0.184932D+01          0.267011          0.614817
 Vib (Bot)    9  0.173740D+01          0.239899          0.552388
 Vib (Bot)   10  0.164808D+01          0.216977          0.499609
 Vib (Bot)   11  0.139745D+01          0.145335          0.334647
 Vib (Bot)   12  0.128261D+01          0.108096          0.248899
 Vib (Bot)   13  0.105024D+01          0.021290          0.049022
 Vib (Bot)   14  0.914216D+00         -0.038951         -0.089688
 Vib (Bot)   15  0.814826D+00         -0.088935         -0.204780
 Vib (Bot)   16  0.783151D+00         -0.106154         -0.244429
 Vib (Bot)   17  0.690496D+00         -0.160839         -0.370345
 Vib (Bot)   18  0.626041D+00         -0.203398         -0.468340
 Vib (Bot)   19  0.604474D+00         -0.218622         -0.503397
 Vib (Bot)   20  0.561647D+00         -0.250537         -0.576882
 Vib (Bot)   21  0.434746D+00         -0.361765         -0.832994
 Vib (Bot)   22  0.382412D+00         -0.417469         -0.961257
 Vib (Bot)   23  0.329672D+00         -0.481918         -1.109657
 Vib (Bot)   24  0.321799D+00         -0.492416         -1.133829
 Vib (Bot)   25  0.295637D+00         -0.529241         -1.218623
 Vib (Bot)   26  0.278851D+00         -0.554627         -1.277077
 Vib (Bot)   27  0.260527D+00         -0.584148         -1.345050
 Vib (Bot)   28  0.244204D+00         -0.612247         -1.409750
 Vib (V=0)       0.317268D+08          7.501426         17.272673
 Vib (V=0)    1  0.757623D+01          0.879453          2.025015
 Vib (V=0)    2  0.498993D+01          0.698094          1.607422
 Vib (V=0)    3  0.434185D+01          0.637675          1.468301
 Vib (V=0)    4  0.379130D+01          0.578789          1.332710
 Vib (V=0)    5  0.352666D+01          0.547364          1.260352
 Vib (V=0)    6  0.277982D+01          0.444016          1.022385
 Vib (V=0)    7  0.249305D+01          0.396730          0.913505
 Vib (V=0)    8  0.241572D+01          0.383046          0.881996
 Vib (V=0)    9  0.230791D+01          0.363219          0.836343
 Vib (V=0)   10  0.222225D+01          0.346794          0.798522
 Vib (V=0)   11  0.198420D+01          0.297586          0.685217
 Vib (V=0)   12  0.187662D+01          0.273377          0.629475
 Vib (V=0)   13  0.166319D+01          0.220942          0.508737
 Vib (V=0)   14  0.154201D+01          0.188088          0.433089
 Vib (V=0)   15  0.145600D+01          0.163162          0.375695
 Vib (V=0)   16  0.142915D+01          0.155079          0.357082
 Vib (V=0)   17  0.135252D+01          0.131143          0.301967
 Vib (V=0)   18  0.130120D+01          0.114345          0.263289
 Vib (V=0)   19  0.128447D+01          0.108723          0.250344
 Vib (V=0)   20  0.125196D+01          0.097591          0.224712
 Vib (V=0)   21  0.116257D+01          0.065420          0.150636
 Vib (V=0)   22  0.112948D+01          0.052877          0.121753
 Vib (V=0)   23  0.109890D+01          0.040959          0.094312
 Vib (V=0)   24  0.109460D+01          0.039257          0.090393
 Vib (V=0)   25  0.108086D+01          0.033770          0.077759
 Vib (V=0)   26  0.107250D+01          0.030398          0.069994
 Vib (V=0)   27  0.106380D+01          0.026861          0.061850
 Vib (V=0)   28  0.105645D+01          0.023849          0.054914
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.506069D+07          6.704210         15.437014
 
                        Proline_SS_Trans_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) an
 d CalcAll after complete opt
                                                             IR Spectrum
 
     33        3 333333333333333                 11111111111111111111111111111111111111111                                           
     99        6 522222211111111                 885555555544444433333333322222111111000009999999888777666555544433322221111111      
     42        5 755332198887765                 418766553187321199874321177655977422985409864421530732970853094031074419542110966542
     21        3 560717656106163                 912451201468267330147198163822090584501291347421648511597387799822399171854816293469
 
     XX        X XXXXXXXXXXXXXXX                 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX        X                                 XX       X X X XX XX      X  XX  X       X                XX     X                  
     XX                                          XX       X X    X  X      X  XX                           XX                        
     XX                                          XX       X X       X      X                               X                         
     XX                                          XX       X X       X                                                                
      X                                          XX       X X       X                                                                
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                                                 XX                                                                                  
                                                 XX                                                                                  
                                                  X                                                                                  
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                                                  X                                                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000725   -0.000000734   -0.000005203
      2        6          -0.000001027    0.000000885   -0.000004782
      3        6           0.000000309    0.000000157   -0.000005402
      4        1           0.000001633   -0.000001943   -0.000004157
      5        1           0.000000932   -0.000001010   -0.000007077
      6        6          -0.000000277    0.000000050   -0.000003172
      7        1           0.000001693   -0.000002134   -0.000004712
      8        1          -0.000000162   -0.000000262   -0.000006313
      9        7          -0.000001346    0.000001064   -0.000003077
     10        1          -0.000001897    0.000001803   -0.000006237
     11        1          -0.000001214    0.000001038   -0.000004297
     12        1          -0.000002427    0.000002437   -0.000002638
     13        6          -0.000000280   -0.000000651   -0.000000346
     14        1          -0.000000744    0.000001177   -0.000003505
     15        8           0.000000300   -0.000000708    0.000000841
     16        8           0.000001546   -0.000001088   -0.000000636
     17        1           0.000001494   -0.000001502   -0.000001879
     18        6          -0.000001017    0.000000877    0.000005091
     19        6          -0.000000082    0.000000183    0.000006418
     20        6           0.000000639   -0.000000602    0.000004841
     21        1           0.000000674   -0.000000541    0.000007616
     22        1          -0.000000938    0.000001070    0.000007290
     23        6           0.000000255   -0.000000246    0.000002477
     24        1           0.000002006   -0.000001744    0.000004803
     25        1           0.000000561   -0.000000600    0.000004995
     26        6           0.000001320   -0.000001020    0.000000241
     27        7          -0.000000114    0.000000613    0.000002872
     28        1          -0.000002096    0.000002213    0.000004732
     29        1          -0.000000805    0.000000939    0.000005723
     30        1          -0.000001040    0.000000988    0.000002418
     31        1           0.000000810   -0.000000928    0.000002898
     32        8           0.000001071   -0.000000727   -0.000001380
     33        8           0.000001783   -0.000001953    0.000000281
     34        1           0.000001960   -0.000001346    0.000001242
     35       29          -0.000000743    0.000000929    0.000000193
     36       17          -0.000003502    0.000003315   -0.000000159
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007616 RMS     0.000002671
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Feb 25 05:29:01 2022, MaxMem=  1073741824 cpu:         3.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE

                          -- STAFFORD BEER
 Job cpu time:       2 days  0 hours 15 minutes 50.8 seconds.
 File lengths (MBytes):  RWF=   1858 Int=      0 D2E=      0 Chk=     41 Scr=      1
 Normal termination of Gaussian 09 at Fri Feb 25 05:29:02 2022.
